4-(3,5-dimethylphenyl)-2-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-pyridinyl]benzoic acid

C31H30N4O2 — CID 167346342

About 4-(3,5-dimethylphenyl)-2-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-pyridinyl]benzoic acid

4-(3,5-dimethylphenyl)-2-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-pyridinyl]benzoic acid (PubChem CID 167346342) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-2-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 4-(3,5-dimethylphenyl)-2-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-pyridinyl]benzoic acid
• PubChem CID: 167346342
• Molecular Formula: C31H30N4O2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.24
• IUPAC Name: 4-(3,5-dimethylphenyl)-2-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-pyridinyl]benzoic acid
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(-c3cc(C)cc(C)c3)ccc2C(=O)O)cn1
• InChI: InChI=1S/C31H30N4O2/c1-6-28-34-29-20(4)14-21(5)33-30(29)35(28)17-25-9-7-23(16-32-25)27-15-22(8-10-26(27)31(36)37)24-12-18(2)11-19(3)13-24/h7-16H,6,17H2,1-5H3,(H,36,37)
• InChIKey: UPEAIQOMZDWEDS-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-2-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-pyridinyl]benzoic acid?

The IUPAC name of 4-(3,5-dimethylphenyl)-2-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-pyridinyl]benzoic acid (CID 167346342) is 4-(3,5-dimethylphenyl)-2-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-pyridinyl]benzoic acid.

What is the SMILES notation for 4-(3,5-dimethylphenyl)-2-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-pyridinyl]benzoic acid?

The canonical SMILES for 4-(3,5-dimethylphenyl)-2-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-pyridinyl]benzoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(-c3cc(C)cc(C)c3)ccc2C(=O)O)cn1.

What is the InChIKey of 4-(3,5-dimethylphenyl)-2-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-pyridinyl]benzoic acid?

The InChIKey is UPEAIQOMZDWEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2/c1-6-28-34-29-20(4)14-21(5)33-30(29)35(28)17-25-9-7-23(16-32-25)27-15-22(8-10-26(27)31(36)37)24-12-18(2)11-19(3)13-24/h7-16H,6,17H2,1-5H3,(H,36,37).

What are the key properties of 4-(3,5-dimethylphenyl)-2-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-pyridinyl]benzoic acid?

4-(3,5-dimethylphenyl)-2-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-pyridinyl]benzoic acid has a molecular weight of 490.61 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylphenyl)-2-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 167346342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).