4-[(5-imidazol-1-yl-2-methylphenyl)-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]methyl]-3,5-dimethylbenzoic acid

C34H32N2O5 — CID 22116627

About 4-[(5-imidazol-1-yl-2-methylphenyl)-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]methyl]-3,5-dimethylbenzoic acid

4-[(5-imidazol-1-yl-2-methylphenyl)-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]methyl]-3,5-dimethylbenzoic acid (PubChem CID 22116627) has the molecular formula C34H32N2O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is 4-[(5-imidazol-1-yl-2-methylphenyl)-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]methyl]-3,5-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[(5-imidazol-1-yl-2-methylphenyl)-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]methyl]-3,5-dimethylbenzoic acid
• PubChem CID: 22116627
• Molecular Formula: C34H32N2O5
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.23
• IUPAC Name: 4-[(5-imidazol-1-yl-2-methylphenyl)-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]methyl]-3,5-dimethylbenzoic acid
• SMILES: COc1ccc2cc(C(C)C(=O)OC(c3cc(-n4ccnc4)ccc3C)c3c(C)cc(C(=O)O)cc3C)ccc2c1
• InChI: InChI=1S/C34H32N2O5/c1-20-6-10-28(36-13-12-35-19-36)18-30(20)32(31-21(2)14-27(33(37)38)15-22(31)3)41-34(39)23(4)24-7-8-26-17-29(40-5)11-9-25(26)16-24/h6-19,23,32H,1-5H3,(H,37,38)
• InChIKey: NVLMCHHIUIMLDD-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 90.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(5-imidazol-1-yl-2-methylphenyl)-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]methyl]-3,5-dimethylbenzoic acid?

The IUPAC name of 4-[(5-imidazol-1-yl-2-methylphenyl)-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]methyl]-3,5-dimethylbenzoic acid (CID 22116627) is 4-[(5-imidazol-1-yl-2-methylphenyl)-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]methyl]-3,5-dimethylbenzoic acid.

What is the SMILES notation for 4-[(5-imidazol-1-yl-2-methylphenyl)-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]methyl]-3,5-dimethylbenzoic acid?

The canonical SMILES for 4-[(5-imidazol-1-yl-2-methylphenyl)-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]methyl]-3,5-dimethylbenzoic acid is COc1ccc2cc(C(C)C(=O)OC(c3cc(-n4ccnc4)ccc3C)c3c(C)cc(C(=O)O)cc3C)ccc2c1.

What is the InChIKey of 4-[(5-imidazol-1-yl-2-methylphenyl)-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]methyl]-3,5-dimethylbenzoic acid?

The InChIKey is NVLMCHHIUIMLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O5/c1-20-6-10-28(36-13-12-35-19-36)18-30(20)32(31-21(2)14-27(33(37)38)15-22(31)3)41-34(39)23(4)24-7-8-26-17-29(40-5)11-9-25(26)16-24/h6-19,23,32H,1-5H3,(H,37,38).

What are the key properties of 4-[(5-imidazol-1-yl-2-methylphenyl)-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]methyl]-3,5-dimethylbenzoic acid?

4-[(5-imidazol-1-yl-2-methylphenyl)-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]methyl]-3,5-dimethylbenzoic acid has a molecular weight of 548.64 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-imidazol-1-yl-2-methylphenyl)-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]methyl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 22116627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).