4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid

C28H27ClFNO5 — CID 161438065

About 4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid

4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid (PubChem CID 161438065) has the molecular formula C28H27ClFNO5 and a molecular weight of 511.98 g/mol. Its IUPAC name is 4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 161438065
• Molecular Formula: C28H27ClFNO5
• Molecular Weight: 511.98 g/mol
• Exact Mass: 511.16
• IUPAC Name: 4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
• SMILES: O=C(NCCCC(=O)c1ccc(OC2CCC(C(=O)O)CC2)cc1F)c1ccc2ccc(Cl)cc2c1
• InChI: InChI=1S/C28H27ClFNO5/c29-21-8-5-17-3-4-19(14-20(17)15-21)27(33)31-13-1-2-26(32)24-12-11-23(16-25(24)30)36-22-9-6-18(7-10-22)28(34)35/h3-5,8,11-12,14-16,18,22H,1-2,6-7,9-10,13H2,(H,31,33)(H,34,35)
• InChIKey: VYXILJNNNOWFCS-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.98
LogP ≤ 5	6.05
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-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid (CID 161438065) is 4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid is O=C(NCCCC(=O)c1ccc(OC2CCC(C(=O)O)CC2)cc1F)c1ccc2ccc(Cl)cc2c1.

What is the InChIKey of 4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is VYXILJNNNOWFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFNO5/c29-21-8-5-17-3-4-19(14-20(17)15-21)27(33)31-13-1-2-26(32)24-12-11-23(16-25(24)30)36-22-9-6-18(7-10-22)28(34)35/h3-5,8,11-12,14-16,18,22H,1-2,6-7,9-10,13H2,(H,31,33)(H,34,35).

What are the key properties of 4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid?

4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 511.98 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(7-chloronaphthalene-2-carbonyl)amino]butanoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 161438065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).