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

C23H16N2O4 — CID 3811059

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

2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 3811059) has the molecular formula C23H16N2O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
• PubChem CID: 3811059
• Molecular Formula: C23H16N2O4
• Molecular Weight: 384.39 g/mol
• Exact Mass: 384.11
• IUPAC Name: 2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
• SMILES: Cc1ccc(C(=O)C(=Cc2cccc([N+](=O)[O-])c2)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C23H16N2O4/c1-15-9-11-17(12-10-15)22(26)19(14-16-5-4-6-18(13-16)25(27)28)23-24-20-7-2-3-8-21(20)29-23/h2-14H,1H3
• InChIKey: RAJKYBNEGWVZIJ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 86.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.39
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one?

The IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 3811059) is 2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one.

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

The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one is Cc1ccc(C(=O)C(=Cc2cccc([N+](=O)[O-])c2)c2nc3ccccc3o2)cc1.

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

The InChIKey is RAJKYBNEGWVZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4/c1-15-9-11-17(12-10-15)22(26)19(14-16-5-4-6-18(13-16)25(27)28)23-24-20-7-2-3-8-21(20)29-23/h2-14H,1H3.

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

2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 384.39 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 3811059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).