CAS
93964-65-9 Purity
96%
93964-65-9 Purity
96%
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3-(5-Dibenzylamino-2-methoxyphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]phthalide
CAS
93964-68-2
Catalog Number
ACM93964682
Category
Other Products
Molecular Weight
598.730020 [g/mol]
Molecular Formula
C39H38N2O4
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Specification
Synonyms
EINECS 300-914-2, 3-(5-Dibenzylamino-2-methoxyphenyl)-3-(4-(diethylamino)-2-hydroxyphenyl)phthalide, 93964-68-2
IUPAC Name
3-[5-(dibenzylamino)-2-methoxyphenyl]-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one
Canonical SMILES
CCN(CC)C1=CC(=C(C=C1)C2(C3=CC=CC=C3C(=O)O2)C4=C(C=CC(=C4)N(CC5=CC=CC=C5)CC6=CC=CC=C6)OC)O
InChI Key
BPJOLTSOXBQBAZ-UHFFFAOYSA-N
Boiling Point
809.1ºC at 760mmHg
Flash Point
443.1ºC
Density
1.232g/cm³
EC Number
300-914-2
Exact Mass
598.28300
H-Bond Acceptor
6
H-Bond Donor
1
What is the molecular formula of the compound with PubChem CID 44153834?
The molecular formula is C39H38N2O4.
What is the molecular weight of the compound?
The molecular weight is 598.7 g/mol.
What is the IUPAC Name of the compound?
The IUPAC name is 3-[5-(dibenzylamino)-2-methoxyphenyl]-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one.
What is the Canonical SMILES representation of the compound?
CCN(CC)C1=CC(=C(C=C1)C2(C3=CC=CC=C3C(=O)O2)C4=C(C=CC(=C4)N(CC5=CC=CC=C5)CC6=CC=CC=C6)OC)O
What is the InChIKey of the compound?
The InChIKey is BPJOLTSOXBQBAZ-UHFFFAOYSA-N.
How many hydrogen bond donor counts does the compound have?
The compound has 1 hydrogen bond donor count.
How many hydrogen bond acceptor counts does the compound have?
The compound has 6 hydrogen bond acceptor counts.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 8.1.
What is the topological polar surface area of the compound?
The topological polar surface area is 62.2 Ų.
How many rotatable bond counts does the compound have?
The compound has 11 rotatable bond counts.
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