3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-yl)-, 1-methylethyl 2-(methyl(phenylmethyl)amino)ethyl ester
Basic information
- CAS
110714-55-1- Standard SMILES
CC1=C(C(=O)OCCN(C)Cc2ccccc2)C(c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)C(C(=O)OC(C)C)=C(C)N1- InChIKey
VVXVOQMVIAYTFB-UHFFFAOYSA-N- Molecular formula
- C38H40N2O6
- Average molar mass
- 620.7 g/mol
- Monoisotopic mass
- 620.288637
Names & identifiers
- Preferred name
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-yl)-, 1-methylethyl 2-(methyl(phenylmethyl)amino)ethyl ester
- IUPAC
- 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
Names & synonyms
110714-55-13,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-yl)-, 1-methylethyl 2-(methyl(phenylmethyl)amino)ethyl esterRefChem:272123SCHEMBL9746640DTXSID709118312-[Benzyl(methyl)amino]ethyl propan-2-yl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
Database identifiers
- CAS
110714-55-1- PubChem CID
- 3066646
- DTXSID
DTXSID70911831
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 94.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 12
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,240
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