3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

C23H16Cl2N2O3 — CID 3312765

About 3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (PubChem CID 3312765) has the molecular formula C23H16Cl2N2O3 and a molecular weight of 439.30 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
• PubChem CID: 3312765
• Molecular Formula: C23H16Cl2N2O3
• Molecular Weight: 439.30 g/mol
• Exact Mass: 438.05
• IUPAC Name: 3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
• SMILES: COc1ccc2oc(-c3cccc(NC(=O)C=Cc4ccc(Cl)cc4Cl)c3)nc2c1
• InChI: InChI=1S/C23H16Cl2N2O3/c1-29-18-8-9-21-20(13-18)27-23(30-21)15-3-2-4-17(11-15)26-22(28)10-6-14-5-7-16(24)12-19(14)25/h2-13H,1H3,(H,26,28)
• InChIKey: FVZSTDKSWVLHOP-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.30
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
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 3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The IUPAC name of 3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (CID 3312765) is 3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is COc1ccc2oc(-c3cccc(NC(=O)C=Cc4ccc(Cl)cc4Cl)c3)nc2c1.

What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The InChIKey is FVZSTDKSWVLHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O3/c1-29-18-8-9-21-20(13-18)27-23(30-21)15-3-2-4-17(11-15)26-22(28)10-6-14-5-7-16(24)12-19(14)25/h2-13H,1H3,(H,26,28).

What are the key properties of 3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 439.30 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 3312765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).