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

C23H16ClNO3 — CID 2919890

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

2-(1,3-benzoxazol-2-yl)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 2919890) has the molecular formula C23H16ClNO3 and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-yl)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 2919890
• Molecular Formula: C23H16ClNO3
• Molecular Weight: 389.84 g/mol
• Exact Mass: 389.08
• IUPAC Name: 2-(1,3-benzoxazol-2-yl)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(C(=O)C(=Cc2ccccc2Cl)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C23H16ClNO3/c1-27-17-12-10-15(11-13-17)22(26)18(14-16-6-2-3-7-19(16)24)23-25-20-8-4-5-9-21(20)28-23/h2-14H,1H3
• InChIKey: XXQWNUBZEMZTFP-UHFFFAOYSA-N
• XLogP: 5.91
• 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	389.84
LogP ≤ 5	5.91
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-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 2919890) is 2-(1,3-benzoxazol-2-yl)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one.

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

The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C(=Cc2ccccc2Cl)c2nc3ccccc3o2)cc1.

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

The InChIKey is XXQWNUBZEMZTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO3/c1-27-17-12-10-15(11-13-17)22(26)18(14-16-6-2-3-7-19(16)24)23-25-20-8-4-5-9-21(20)28-23/h2-14H,1H3.

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

2-(1,3-benzoxazol-2-yl)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 389.84 g/mol, XLogP of 5.91, 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-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 2919890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).