2-(2-benzoylanilino)-3-[4-[3-(3-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid

C34H31FN2O5 — CID 69125635

About 2-(2-benzoylanilino)-3-[4-[3-(3-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid

2-(2-benzoylanilino)-3-[4-[3-(3-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid (PubChem CID 69125635) has the molecular formula C34H31FN2O5 and a molecular weight of 566.63 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[3-(3-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoylanilino)-3-[4-[3-(3-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid
• PubChem CID: 69125635
• Molecular Formula: C34H31FN2O5
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.22
• IUPAC Name: 2-(2-benzoylanilino)-3-[4-[3-(3-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid
• SMILES: C=CC(=O)N(CCCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1cccc(F)c1
• InChI: InChI=1S/C34H31FN2O5/c1-2-32(38)37(27-13-8-12-26(35)23-27)20-9-21-42-28-18-16-24(17-19-28)22-31(34(40)41)36-30-15-7-6-14-29(30)33(39)25-10-4-3-5-11-25/h2-8,10-19,23,31,36H,1,9,20-22H2,(H,40,41)
• InChIKey: KBQOFFNUPHPFEF-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoylanilino)-3-[4-[3-(3-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid?

The IUPAC name of 2-(2-benzoylanilino)-3-[4-[3-(3-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid (CID 69125635) is 2-(2-benzoylanilino)-3-[4-[3-(3-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-(2-benzoylanilino)-3-[4-[3-(3-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid?

The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[3-(3-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid is C=CC(=O)N(CCCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1cccc(F)c1.

What is the InChIKey of 2-(2-benzoylanilino)-3-[4-[3-(3-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid?

The InChIKey is KBQOFFNUPHPFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN2O5/c1-2-32(38)37(27-13-8-12-26(35)23-27)20-9-21-42-28-18-16-24(17-19-28)22-31(34(40)41)36-30-15-7-6-14-29(30)33(39)25-10-4-3-5-11-25/h2-8,10-19,23,31,36H,1,9,20-22H2,(H,40,41).

What are the key properties of 2-(2-benzoylanilino)-3-[4-[3-(3-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid?

2-(2-benzoylanilino)-3-[4-[3-(3-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid has a molecular weight of 566.63 g/mol, XLogP of 6.15, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoylanilino)-3-[4-[3-(3-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69125635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).