3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid

C27H23ClFNO4 — CID 21112841

About 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid

3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid (PubChem CID 21112841) has the molecular formula C27H23ClFNO4 and a molecular weight of 479.94 g/mol. Its IUPAC name is 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
• PubChem CID: 21112841
• Molecular Formula: C27H23ClFNO4
• Molecular Weight: 479.94 g/mol
• Exact Mass: 479.13
• IUPAC Name: 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
• SMILES: CC(=O)Nc1cc(C(=O)O)cc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)c1
• InChI: InChI=1S/C27H23ClFNO4/c1-16(31)30-22-12-18(11-19(13-22)27(32)33)23-3-2-4-24(23)25-14-20(28)7-10-26(25)34-15-17-5-8-21(29)9-6-17/h5-14H,2-4,15H2,1H3,(H,30,31)(H,32,33)
• InChIKey: KMPGSXNAGLWKHT-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.94
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?

The IUPAC name of 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid (CID 21112841) is 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid.

What is the SMILES notation for 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?

The canonical SMILES for 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid is CC(=O)Nc1cc(C(=O)O)cc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)c1.

What is the InChIKey of 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?

The InChIKey is KMPGSXNAGLWKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFNO4/c1-16(31)30-22-12-18(11-19(13-22)27(32)33)23-3-2-4-24(23)25-14-20(28)7-10-26(25)34-15-17-5-8-21(29)9-6-17/h5-14H,2-4,15H2,1H3,(H,30,31)(H,32,33).

What are the key properties of 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?

3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid has a molecular weight of 479.94 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 21112841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).