2-[[(Z)-4-(2-fluorophenyl)-4-oxobut-2-en-2-yl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

C31H29FN2O5 — CID 18376286

About 2-[[(Z)-4-(2-fluorophenyl)-4-oxobut-2-en-2-yl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

2-[[(Z)-4-(2-fluorophenyl)-4-oxobut-2-en-2-yl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 18376286) has the molecular formula C31H29FN2O5 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-[[(Z)-4-(2-fluorophenyl)-4-oxobut-2-en-2-yl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(Z)-4-(2-fluorophenyl)-4-oxobut-2-en-2-yl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 18376286
• Molecular Formula: C31H29FN2O5
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.21
• IUPAC Name: 2-[[(Z)-4-(2-fluorophenyl)-4-oxobut-2-en-2-yl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• SMILES: C/C(=C/C(=O)c1ccccc1F)NC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
• InChI: InChI=1S/C31H29FN2O5/c1-20(18-29(35)25-10-6-7-11-26(25)32)33-28(31(36)37)19-22-12-14-24(15-13-22)38-17-16-27-21(2)39-30(34-27)23-8-4-3-5-9-23/h3-15,18,28,33H,16-17,19H2,1-2H3,(H,36,37)/b20-18-
• InChIKey: QBEXADHAUHWNJM-ZZEZOPTASA-N
• XLogP: 5.78
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-4-(2-fluorophenyl)-4-oxobut-2-en-2-yl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-[[(Z)-4-(2-fluorophenyl)-4-oxobut-2-en-2-yl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 18376286) is 2-[[(Z)-4-(2-fluorophenyl)-4-oxobut-2-en-2-yl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[[(Z)-4-(2-fluorophenyl)-4-oxobut-2-en-2-yl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[[(Z)-4-(2-fluorophenyl)-4-oxobut-2-en-2-yl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is C/C(=C/C(=O)c1ccccc1F)NC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O.

What is the InChIKey of 2-[[(Z)-4-(2-fluorophenyl)-4-oxobut-2-en-2-yl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The InChIKey is QBEXADHAUHWNJM-ZZEZOPTASA-N. The full InChI is InChI=1S/C31H29FN2O5/c1-20(18-29(35)25-10-6-7-11-26(25)32)33-28(31(36)37)19-22-12-14-24(15-13-22)38-17-16-27-21(2)39-30(34-27)23-8-4-3-5-9-23/h3-15,18,28,33H,16-17,19H2,1-2H3,(H,36,37)/b20-18-.

What are the key properties of 2-[[(Z)-4-(2-fluorophenyl)-4-oxobut-2-en-2-yl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

2-[[(Z)-4-(2-fluorophenyl)-4-oxobut-2-en-2-yl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 528.58 g/mol, XLogP of 5.78, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-4-(2-fluorophenyl)-4-oxobut-2-en-2-yl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 18376286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).