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

C37H35ClN2O5 — CID 90744732

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

4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(2-pyridin-3-ylethoxymethyl)-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 90744732) has the molecular formula C37H35ClN2O5 and a molecular weight of 623.15 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(2-pyridin-3-ylethoxymethyl)-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(2-pyridin-3-ylethoxymethyl)-3,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 90744732
• Molecular Formula: C37H35ClN2O5
• Molecular Weight: 623.15 g/mol
• Exact Mass: 622.22
• IUPAC Name: 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(2-pyridin-3-ylethoxymethyl)-3,4-dihydropyridine-3-carboxylic acid
• SMILES: CC1=C(C(=O)OCCC(c2ccccc2)c2ccccc2)C(c2cccc(Cl)c2)C(C(=O)O)C(COCCc2cccnc2)=N1
• InChI: InChI=1S/C37H35ClN2O5/c1-25-33(37(43)45-21-18-31(27-11-4-2-5-12-27)28-13-6-3-7-14-28)34(29-15-8-16-30(38)22-29)35(36(41)42)32(40-25)24-44-20-17-26-10-9-19-39-23-26/h2-16,19,22-23,31,34-35H,17-18,20-21,24H2,1H3,(H,41,42)
• InChIKey: OBGJDJNMSINAOL-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.15
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(2-pyridin-3-ylethoxymethyl)-3,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(2-pyridin-3-ylethoxymethyl)-3,4-dihydropyridine-3-carboxylic acid (CID 90744732) is 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(2-pyridin-3-ylethoxymethyl)-3,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(2-pyridin-3-ylethoxymethyl)-3,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(2-pyridin-3-ylethoxymethyl)-3,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)OCCC(c2ccccc2)c2ccccc2)C(c2cccc(Cl)c2)C(C(=O)O)C(COCCc2cccnc2)=N1.

What is the InChIKey of 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(2-pyridin-3-ylethoxymethyl)-3,4-dihydropyridine-3-carboxylic acid?

The InChIKey is OBGJDJNMSINAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN2O5/c1-25-33(37(43)45-21-18-31(27-11-4-2-5-12-27)28-13-6-3-7-14-28)34(29-15-8-16-30(38)22-29)35(36(41)42)32(40-25)24-44-20-17-26-10-9-19-39-23-26/h2-16,19,22-23,31,34-35H,17-18,20-21,24H2,1H3,(H,41,42).

What are the key properties of 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(2-pyridin-3-ylethoxymethyl)-3,4-dihydropyridine-3-carboxylic acid?

4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(2-pyridin-3-ylethoxymethyl)-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 623.15 g/mol, XLogP of 7.27, 13 rotatable bonds, 1 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-methyl-2-(2-pyridin-3-ylethoxymethyl)-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 90744732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).