2-(1,3-benzoxazol-2-yl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one

C24H19NO3 — CID 4677416

About 2-(1,3-benzoxazol-2-yl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one

2-(1,3-benzoxazol-2-yl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 4677416) has the molecular formula C24H19NO3 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-yl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
• PubChem CID: 4677416
• Molecular Formula: C24H19NO3
• Molecular Weight: 369.42 g/mol
• Exact Mass: 369.14
• IUPAC Name: 2-(1,3-benzoxazol-2-yl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
• SMILES: COc1cccc(C=C(C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)c1
• InChI: InChI=1S/C24H19NO3/c1-16-10-12-18(13-11-16)23(26)20(15-17-6-5-7-19(14-17)27-2)24-25-21-8-3-4-9-22(21)28-24/h3-15H,1-2H3
• InChIKey: ZFMZOLLCBSQKGS-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 52.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.42
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
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-2-yl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?

The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one (CID 4677416) is 2-(1,3-benzoxazol-2-yl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one.

What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?

The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one is COc1cccc(C=C(C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)c1.

What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?

The InChIKey is ZFMZOLLCBSQKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3/c1-16-10-12-18(13-11-16)23(26)20(15-17-6-5-7-19(14-17)27-2)24-25-21-8-3-4-9-22(21)28-24/h3-15H,1-2H3.

What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?

2-(1,3-benzoxazol-2-yl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 369.42 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-yl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 4677416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).