2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid

C31H34N2O3 — CID 19102898

About 2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid

2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid (PubChem CID 19102898) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
• PubChem CID: 19102898
• Molecular Formula: C31H34N2O3
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.26
• IUPAC Name: 2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
• SMILES: CCCCCc1nc2cc(CC)c(=O)c(CC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C31H34N2O3/c1-4-7-8-13-29-32-27-18-22(5-2)30(34)23(6-3)19-28(27)33(29)20-21-14-16-24(17-15-21)25-11-9-10-12-26(25)31(35)36/h9-12,14-19H,4-8,13,20H2,1-3H3,(H,35,36)
• InChIKey: NWNWDDDXFMETOO-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid (CID 19102898) is 2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid is CCCCCc1nc2cc(CC)c(=O)c(CC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid?

The InChIKey is NWNWDDDXFMETOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-4-7-8-13-29-32-27-18-22(5-2)30(34)23(6-3)19-28(27)33(29)20-21-14-16-24(17-15-21)25-11-9-10-12-26(25)31(35)36/h9-12,14-19H,4-8,13,20H2,1-3H3,(H,35,36).

What are the key properties of 2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid?

2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 482.62 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19102898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).