2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid

C28H25F2NO4 — CID 21112848

About 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid

2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid (PubChem CID 21112848) has the molecular formula C28H25F2NO4 and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
• PubChem CID: 21112848
• Molecular Formula: C28H25F2NO4
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.18
• IUPAC Name: 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
• SMILES: NC(=O)CCc1ccc(C2=C(c3cc(F)ccc3OCc3ccc(F)cc3)CCC2)cc1C(=O)O
• InChI: InChI=1S/C28H25F2NO4/c29-20-9-4-17(5-10-20)16-35-26-12-11-21(30)15-25(26)23-3-1-2-22(23)19-7-6-18(8-13-27(31)32)24(14-19)28(33)34/h4-7,9-12,14-15H,1-3,8,13,16H2,(H2,31,32)(H,33,34)
• InChIKey: UCDHKYSKAZLLFJ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	5.75
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 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?

The IUPAC name of 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid (CID 21112848) is 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid.

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

The canonical SMILES for 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid is NC(=O)CCc1ccc(C2=C(c3cc(F)ccc3OCc3ccc(F)cc3)CCC2)cc1C(=O)O.

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

The InChIKey is UCDHKYSKAZLLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2NO4/c29-20-9-4-17(5-10-20)16-35-26-12-11-21(30)15-25(26)23-3-1-2-22(23)19-7-6-18(8-13-27(31)32)24(14-19)28(33)34/h4-7,9-12,14-15H,1-3,8,13,16H2,(H2,31,32)(H,33,34).

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

2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid has a molecular weight of 477.51 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-3-oxopropyl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 21112848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).