2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-fluorophenyl]acetic acid

C24H15Cl2FN2O4 — CID 91251589

About 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-fluorophenyl]acetic acid

2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-fluorophenyl]acetic acid (PubChem CID 91251589) has the molecular formula C24H15Cl2FN2O4 and a molecular weight of 485.30 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-fluorophenyl]acetic acid.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-fluorophenyl]acetic acid
• PubChem CID: 91251589
• Molecular Formula: C24H15Cl2FN2O4
• Molecular Weight: 485.30 g/mol
• Exact Mass: 484.04
• IUPAC Name: 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-fluorophenyl]acetic acid
• SMILES: O=C(C=Cc1ccc(Cl)cc1Cl)Nc1ccc(C(C(=O)O)c2ccc3ocnc3c2)c(F)c1
• InChI: InChI=1S/C24H15Cl2FN2O4/c25-15-4-1-13(18(26)10-15)3-8-22(30)29-16-5-6-17(19(27)11-16)23(24(31)32)14-2-7-21-20(9-14)28-12-33-21/h1-12,23H,(H,29,30)(H,31,32)
• InChIKey: VINLIFJINXWRBO-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.30
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-fluorophenyl]acetic acid?

The IUPAC name of 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-fluorophenyl]acetic acid (CID 91251589) is 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-fluorophenyl]acetic acid.

What is the SMILES notation for 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-fluorophenyl]acetic acid?

The canonical SMILES for 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-fluorophenyl]acetic acid is O=C(C=Cc1ccc(Cl)cc1Cl)Nc1ccc(C(C(=O)O)c2ccc3ocnc3c2)c(F)c1.

What is the InChIKey of 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-fluorophenyl]acetic acid?

The InChIKey is VINLIFJINXWRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2FN2O4/c25-15-4-1-13(18(26)10-15)3-8-22(30)29-16-5-6-17(19(27)11-16)23(24(31)32)14-2-7-21-20(9-14)28-12-33-21/h1-12,23H,(H,29,30)(H,31,32).

What are the key properties of 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-fluorophenyl]acetic acid?

2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-fluorophenyl]acetic acid has a molecular weight of 485.30 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 91251589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).