4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid

C25H27ClFNO5 — CID 149400375

About 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid

4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid (PubChem CID 149400375) has the molecular formula C25H27ClFNO5 and a molecular weight of 475.94 g/mol. Its IUPAC name is 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 149400375
• Molecular Formula: C25H27ClFNO5
• Molecular Weight: 475.94 g/mol
• Exact Mass: 475.16
• IUPAC Name: 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(C(=O)NCCCC(=O)c2ccc(OC3CCC(C(=O)O)CC3)c(F)c2)cc1Cl
• InChI: InChI=1S/C25H27ClFNO5/c1-15-4-5-18(13-20(15)26)24(30)28-12-2-3-22(29)17-8-11-23(21(27)14-17)33-19-9-6-16(7-10-19)25(31)32/h4-5,8,11,13-14,16,19H,2-3,6-7,9-10,12H2,1H3,(H,28,30)(H,31,32)
• InChIKey: YPGSREAMRUCKHC-UHFFFAOYSA-N
• XLogP: 5.20
• 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	475.94
LogP ≤ 5	5.20
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]-2-fluorophenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid (CID 149400375) is 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid is Cc1ccc(C(=O)NCCCC(=O)c2ccc(OC3CCC(C(=O)O)CC3)c(F)c2)cc1Cl.

What is the InChIKey of 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is YPGSREAMRUCKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFNO5/c1-15-4-5-18(13-20(15)26)24(30)28-12-2-3-22(29)17-8-11-23(21(27)14-17)33-19-9-6-16(7-10-19)25(31)32/h4-5,8,11,13-14,16,19H,2-3,6-7,9-10,12H2,1H3,(H,28,30)(H,31,32).

What are the key properties of 4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid?

4-[4-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 475.94 g/mol, XLogP of 5.20, 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]-2-fluorophenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 149400375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).