4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid

C26H30ClNO5 — CID 159483050

About 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid

4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid (PubChem CID 159483050) has the molecular formula C26H30ClNO5 and a molecular weight of 471.98 g/mol. Its IUPAC name is 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 159483050
• Molecular Formula: C26H30ClNO5
• Molecular Weight: 471.98 g/mol
• Exact Mass: 471.18
• IUPAC Name: 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(C(=O)NCCCC(=O)c2ccc(OC3CCC(C(=O)O)CC3)cc2C)cc1Cl
• InChI: InChI=1S/C26H30ClNO5/c1-16-5-6-19(15-23(16)27)25(30)28-13-3-4-24(29)22-12-11-21(14-17(22)2)33-20-9-7-18(8-10-20)26(31)32/h5-6,11-12,14-15,18,20H,3-4,7-10,13H2,1-2H3,(H,28,30)(H,31,32)
• InChIKey: LXFWVXCLZZOGHC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.98
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
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 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid (CID 159483050) is 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid is Cc1ccc(C(=O)NCCCC(=O)c2ccc(OC3CCC(C(=O)O)CC3)cc2C)cc1Cl.

What is the InChIKey of 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is LXFWVXCLZZOGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO5/c1-16-5-6-19(15-23(16)27)25(30)28-13-3-4-24(29)22-12-11-21(14-17(22)2)33-20-9-7-18(8-10-20)26(31)32/h5-6,11-12,14-15,18,20H,3-4,7-10,13H2,1-2H3,(H,28,30)(H,31,32).

What are the key properties of 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid?

4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 471.98 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159483050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).