4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C28H22Cl2N2O3 — CID 118341735

About 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 118341735) has the molecular formula C28H22Cl2N2O3 and a molecular weight of 505.40 g/mol. Its IUPAC name is 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
• PubChem CID: 118341735
• Molecular Formula: C28H22Cl2N2O3
• Molecular Weight: 505.40 g/mol
• Exact Mass: 504.10
• IUPAC Name: 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
• SMILES: O=C(O)N1CC=C(c2cc(=O)[nH]c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
• InChI: InChI=1S/C28H22Cl2N2O3/c29-21-6-1-18(2-7-21)27(19-3-8-22(30)9-4-19)20-5-10-25-24(15-20)23(16-26(33)31-25)17-11-13-32(14-12-17)28(34)35/h1-11,15-16,27H,12-14H2,(H,31,33)(H,34,35)
• InChIKey: OMIBDLHKQAAUOF-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 73.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The IUPAC name of 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 118341735) is 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

What is the SMILES notation for 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The canonical SMILES for 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CC=C(c2cc(=O)[nH]c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.

What is the InChIKey of 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The InChIKey is OMIBDLHKQAAUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O3/c29-21-6-1-18(2-7-21)27(19-3-8-22(30)9-4-19)20-5-10-25-24(15-20)23(16-26(33)31-25)17-11-13-32(14-12-17)28(34)35/h1-11,15-16,27H,12-14H2,(H,31,33)(H,34,35).

What are the key properties of 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 505.40 g/mol, XLogP of 6.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 118341735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).