3-[4-(4-methylphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid

C29H25NO4 — CID 23773142

About 3-[4-(4-methylphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid

3-[4-(4-methylphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid (PubChem CID 23773142) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-(4-methylphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
• PubChem CID: 23773142
• Molecular Formula: C29H25NO4
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.18
• IUPAC Name: 3-[4-(4-methylphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
• SMILES: Cc1ccc(C2CC(=O)N(c3cccc(C(=O)O)c3)C3=C2C(=O)CC(c2ccccc2)C3)cc1
• InChI: InChI=1S/C29H25NO4/c1-18-10-12-20(13-11-18)24-17-27(32)30(23-9-5-8-21(14-23)29(33)34)25-15-22(16-26(31)28(24)25)19-6-3-2-4-7-19/h2-14,22,24H,15-17H2,1H3,(H,33,34)
• InChIKey: UWIGHLSFOYJEMQ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?

The IUPAC name of 3-[4-(4-methylphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid (CID 23773142) is 3-[4-(4-methylphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid.

What is the SMILES notation for 3-[4-(4-methylphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?

The canonical SMILES for 3-[4-(4-methylphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid is Cc1ccc(C2CC(=O)N(c3cccc(C(=O)O)c3)C3=C2C(=O)CC(c2ccccc2)C3)cc1.

What is the InChIKey of 3-[4-(4-methylphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?

The InChIKey is UWIGHLSFOYJEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4/c1-18-10-12-20(13-11-18)24-17-27(32)30(23-9-5-8-21(14-23)29(33)34)25-15-22(16-26(31)28(24)25)19-6-3-2-4-7-19/h2-14,22,24H,15-17H2,1H3,(H,33,34).

What are the key properties of 3-[4-(4-methylphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?

3-[4-(4-methylphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid has a molecular weight of 451.52 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-methylphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid is sourced from PubChem (CID 23773142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).