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

C26H21NO4 — CID 7345152

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

(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one (PubChem CID 7345152) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
• PubChem CID: 7345152
• Molecular Formula: C26H21NO4
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.15
• IUPAC Name: (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
• SMILES: C=CCOc1ccc(/C=C(\C(=O)c2ccc(OC)cc2)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C26H21NO4/c1-3-16-30-21-12-8-18(9-13-21)17-22(25(28)19-10-14-20(29-2)15-11-19)26-27-23-6-4-5-7-24(23)31-26/h3-15,17H,1,16H2,2H3/b22-17+
• InChIKey: GBHQYDYILDYVFR-OQKWZONESA-N
• XLogP: 5.82
• TPSA: 61.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one (CID 7345152) is (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one.

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

The canonical SMILES for (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one is C=CCOc1ccc(/C=C(\C(=O)c2ccc(OC)cc2)c2nc3ccccc3o2)cc1.

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

The InChIKey is GBHQYDYILDYVFR-OQKWZONESA-N. The full InChI is InChI=1S/C26H21NO4/c1-3-16-30-21-12-8-18(9-13-21)17-22(25(28)19-10-14-20(29-2)15-11-19)26-27-23-6-4-5-7-24(23)31-26/h3-15,17H,1,16H2,2H3/b22-17+.

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

(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one has a molecular weight of 411.46 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 7345152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).