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

C29H25NO5 — CID 23859492

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

3-[2,5-dioxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid (PubChem CID 23859492) has the molecular formula C29H25NO5 and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-[2,5-dioxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2,5-dioxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
• PubChem CID: 23859492
• Molecular Formula: C29H25NO5
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.17
• IUPAC Name: 3-[2,5-dioxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
• SMILES: O=C1CCCC2=C1C(c1ccc(OCc3ccccc3)cc1)CC(=O)N2c1cccc(C(=O)O)c1
• InChI: InChI=1S/C29H25NO5/c31-26-11-5-10-25-28(26)24(17-27(32)30(25)22-9-4-8-21(16-22)29(33)34)20-12-14-23(15-13-20)35-18-19-6-2-1-3-7-19/h1-4,6-9,12-16,24H,5,10-11,17-18H2,(H,33,34)
• InChIKey: LJIFLPGSPKZGQB-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2,5-dioxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid (CID 23859492) is 3-[2,5-dioxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid.

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

The canonical SMILES for 3-[2,5-dioxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid is O=C1CCCC2=C1C(c1ccc(OCc3ccccc3)cc1)CC(=O)N2c1cccc(C(=O)O)c1.

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

The InChIKey is LJIFLPGSPKZGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO5/c31-26-11-5-10-25-28(26)24(17-27(32)30(25)22-9-4-8-21(16-22)29(33)34)20-12-14-23(15-13-20)35-18-19-6-2-1-3-7-19/h1-4,6-9,12-16,24H,5,10-11,17-18H2,(H,33,34).

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

3-[2,5-dioxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid has a molecular weight of 467.52 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-dioxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid is sourced from PubChem (CID 23859492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).