4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-(2-hydroxyethoxymethyl)-2-methyl-3,4-dihydropyridine-3-carboxylic acid

C32H32ClNO6 — CID 91299461

IUPAC4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-(2-hydroxyethoxymethyl)-2-methyl-3,4-dihydropyridine-3-carboxylic acid
SMILESCC1=NC(COCCO)=C(C(=O)OCCC(c2ccccc2)c2ccccc2)C(c2cccc(Cl)c2)C1C(=O)O
InChIInChI=1S/C32H32ClNO6/c1-21-28(31(36)37)29(24-13-8-14-25(33)19-24)30(27(34-21)20-39-18-16-35)32(38)40-17-15-26(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19,26,28-29,35H,15-18,20H2,1H3,(H,36,37)
InChIKeyZSPJYWGTSLLONQ-UHFFFAOYSA-N
MW562.06 g/mol
LogP5.63
Rot. Bonds12

About 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-(2-hydroxyethoxymethyl)-2-methyl-3,4-dihydropyridine-3-carboxylic acid

4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-(2-hydroxyethoxymethyl)-2-methyl-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 91299461) has the molecular formula C32H32ClNO6 and a molecular weight of 562.06 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-(2-hydroxyethoxymethyl)-2-methyl-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-(2-hydroxyethoxymethyl)-2-methyl-3,4-dihydropyridine-3-carboxylic acid
PubChem CID91299461
Molecular FormulaC32H32ClNO6
Molecular Weight562.06 g/mol
Exact Mass561.19
IUPAC Name4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-(2-hydroxyethoxymethyl)-2-methyl-3,4-dihydropyridine-3-carboxylic acid
SMILESCC1=NC(COCCO)=C(C(=O)OCCC(c2ccccc2)c2ccccc2)C(c2cccc(Cl)c2)C1C(=O)O
InChIInChI=1S/C32H32ClNO6/c1-21-28(31(36)37)29(24-13-8-14-25(33)19-24)30(27(34-21)20-39-18-16-35)32(38)40-17-15-26(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19,26,28-29,35H,15-18,20H2,1H3,(H,36,37)
InChIKeyZSPJYWGTSLLONQ-UHFFFAOYSA-N
XLogP5.63
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.06
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(2-pyridin-3-ylethoxymethyl)-3,4-dihydropyridine-3-carboxylic acid
CID 90744732
5-O-(2-cyanoethyl) 3-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-(2-hydroxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70121026
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 58913049
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 58913068
4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid
CID 54558931
5-(2-methoxyethoxycarbonyl)-4-(3-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid
CID 54176681
5-O-(2-cyanoethyl) 3-O-(4,4-diphenylbutyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70119641
bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7452163
3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19734465
5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54462092
4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(2-piperidin-1-ylethoxymethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
CID 91567119

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-(2-hydroxyethoxymethyl)-2-methyl-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-(2-hydroxyethoxymethyl)-2-methyl-3,4-dihydropyridine-3-carboxylic acid (CID 91299461) is 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-(2-hydroxyethoxymethyl)-2-methyl-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-(2-hydroxyethoxymethyl)-2-methyl-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-(2-hydroxyethoxymethyl)-2-methyl-3,4-dihydropyridine-3-carboxylic acid is CC1=NC(COCCO)=C(C(=O)OCCC(c2ccccc2)c2ccccc2)C(c2cccc(Cl)c2)C1C(=O)O.
What is the InChIKey of 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-(2-hydroxyethoxymethyl)-2-methyl-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is ZSPJYWGTSLLONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClNO6/c1-21-28(31(36)37)29(24-13-8-14-25(33)19-24)30(27(34-21)20-39-18-16-35)32(38)40-17-15-26(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19,26,28-29,35H,15-18,20H2,1H3,(H,36,37).
What are the key properties of 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-(2-hydroxyethoxymethyl)-2-methyl-3,4-dihydropyridine-3-carboxylic acid?
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-(2-hydroxyethoxymethyl)-2-methyl-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 562.06 g/mol, XLogP of 5.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-(2-hydroxyethoxymethyl)-2-methyl-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 91299461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).