5-(3,3-Diphenyl-2-propene-1-yl) 3-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

HCID 69589992

Notes Reactions

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Basic information

Standard SMILES: CC1=C(C(=O)OCC=C(c2ccccc2)c2ccccc2)C(c2cccc(Cl)c2)C(C(=O)OCCC#N)=C(C)N1
InChIKey: ONZQKTOBZIVIAG-UHFFFAOYSA-N
Molecular formula: C33H29ClN2O4
Average molar mass: 553 g/mol

Names & identifiers

Preferred name: 5-(3,3-Diphenyl-2-propene-1-yl) 3-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
IUPAC: 3-O-(2-cyanoethyl) 5-O-(3,3-diphenylprop-2-enyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Names & synonyms

SCHEMBL5855394ONZQKTOBZIVIAG-UHFFFAOYSA-N5-(3,3-diphenyl-2-propene-1-yl) 3-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Database identifiers

PubChem CID: 69589992

Properties

Computed structural properties

XLogP: 7
Topological polar surface area: 88.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 11
Heavy atoms: 40
Formal charge: 0
Complexity: 1,040

Related reactions

2 records

New reaction record

HRID 197106As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 890158As productuspto-grants-2006_02

Compound notes

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