3-methoxy-2-[2-oxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid

C27H25N7O4 — CID 54388861

About 3-methoxy-2-[2-oxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid

3-methoxy-2-[2-oxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid (PubChem CID 54388861) has the molecular formula C27H25N7O4 and a molecular weight of 511.54 g/mol. Its IUPAC name is 3-methoxy-2-[2-oxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-methoxy-2-[2-oxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid
• PubChem CID: 54388861
• Molecular Formula: C27H25N7O4
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.20
• IUPAC Name: 3-methoxy-2-[2-oxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid
• SMILES: CCCc1cn(-c2c(OC)cccc2C(=O)O)c(=O)n1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H25N7O4/c1-3-6-19-16-34(24-21(26(35)36)7-4-9-22(24)38-2)27(37)33(19)15-17-10-12-18(13-11-17)20-8-5-14-28-23(20)25-29-31-32-30-25/h4-5,7-14,16H,3,6,15H2,1-2H3,(H,35,36)(H,29,30,31,32)
• InChIKey: VFETZYVXLKLAMR-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 140.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-oxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid?

The IUPAC name of 3-methoxy-2-[2-oxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid (CID 54388861) is 3-methoxy-2-[2-oxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid.

What is the SMILES notation for 3-methoxy-2-[2-oxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid?

The canonical SMILES for 3-methoxy-2-[2-oxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid is CCCc1cn(-c2c(OC)cccc2C(=O)O)c(=O)n1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1.

What is the InChIKey of 3-methoxy-2-[2-oxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid?

The InChIKey is VFETZYVXLKLAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O4/c1-3-6-19-16-34(24-21(26(35)36)7-4-9-22(24)38-2)27(37)33(19)15-17-10-12-18(13-11-17)20-8-5-14-28-23(20)25-29-31-32-30-25/h4-5,7-14,16H,3,6,15H2,1-2H3,(H,35,36)(H,29,30,31,32).

What are the key properties of 3-methoxy-2-[2-oxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid?

3-methoxy-2-[2-oxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid has a molecular weight of 511.54 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-2-[2-oxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid is sourced from PubChem (CID 54388861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).