4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid

C28H35ClN2O4 — CID 147704904

About 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid

4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid (PubChem CID 147704904) has the molecular formula C28H35ClN2O4 and a molecular weight of 499.05 g/mol. Its IUPAC name is 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid
• PubChem CID: 147704904
• Molecular Formula: C28H35ClN2O4
• Molecular Weight: 499.05 g/mol
• Exact Mass: 498.23
• IUPAC Name: 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid
• SMILES: COC(C)(C)C#Cc1nc(Cl)n(CCc2ccc(C)cc2)c1C(=O)CCC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C28H35ClN2O4/c1-19-5-7-21(8-6-19)16-18-31-25(23(30-27(31)29)15-17-28(2,3)35-4)24(32)14-11-20-9-12-22(13-10-20)26(33)34/h5-8,20,22H,9-14,16,18H2,1-4H3,(H,33,34)
• InChIKey: GTOUNSCDEWTTSZ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.05
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid (CID 147704904) is 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid is COC(C)(C)C#Cc1nc(Cl)n(CCc2ccc(C)cc2)c1C(=O)CCC1CCC(C(=O)O)CC1.

What is the InChIKey of 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?

The InChIKey is GTOUNSCDEWTTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O4/c1-19-5-7-21(8-6-19)16-18-31-25(23(30-27(31)29)15-17-28(2,3)35-4)24(32)14-11-20-9-12-22(13-10-20)26(33)34/h5-8,20,22H,9-14,16,18H2,1-4H3,(H,33,34).

What are the key properties of 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?

4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid has a molecular weight of 499.05 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 147704904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).