4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid

C27H31N3O4 — CID 58993733

About 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 58993733) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
• PubChem CID: 58993733
• Molecular Formula: C27H31N3O4
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.23
• IUPAC Name: 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
• SMILES: C#Cc1cnc(C(=O)Nc2ccc(C3(O)CCC(C(=O)O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C27H31N3O4/c1-4-20-16-28-23(29-20)24(31)30-22-6-5-19(27(34)13-9-18(10-14-27)25(32)33)15-21(22)17-7-11-26(2,3)12-8-17/h1,5-7,15-16,18,34H,8-14H2,2-3H3,(H,28,29)(H,30,31)(H,32,33)
• InChIKey: BCVJDSPUXAYFIO-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 115.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid?

The IUPAC name of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 58993733) is 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid is C#Cc1cnc(C(=O)Nc2ccc(C3(O)CCC(C(=O)O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid?

The InChIKey is BCVJDSPUXAYFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-4-20-16-28-23(29-20)24(31)30-22-6-5-19(27(34)13-9-18(10-14-27)25(32)33)15-21(22)17-7-11-26(2,3)12-8-17/h1,5-7,15-16,18,34H,8-14H2,2-3H3,(H,28,29)(H,30,31)(H,32,33).

What are the key properties of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid?

4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 461.56 g/mol, XLogP of 4.70, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 58993733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).