(E)-2-(1,3-benzoxazol-2-yl)-1-(4-ethoxyphenyl)-3-(furan-2-yl)prop-2-en-1-one

C22H17NO4 — CID 75464497

About (E)-2-(1,3-benzoxazol-2-yl)-1-(4-ethoxyphenyl)-3-(furan-2-yl)prop-2-en-1-one

(E)-2-(1,3-benzoxazol-2-yl)-1-(4-ethoxyphenyl)-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 75464497) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-yl)-1-(4-ethoxyphenyl)-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzoxazol-2-yl)-1-(4-ethoxyphenyl)-3-(furan-2-yl)prop-2-en-1-one
• PubChem CID: 75464497
• Molecular Formula: C22H17NO4
• Molecular Weight: 359.38 g/mol
• Exact Mass: 359.12
• IUPAC Name: (E)-2-(1,3-benzoxazol-2-yl)-1-(4-ethoxyphenyl)-3-(furan-2-yl)prop-2-en-1-one
• SMILES: CCOc1ccc(C(=O)/C(=C/c2ccco2)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C22H17NO4/c1-2-25-16-11-9-15(10-12-16)21(24)18(14-17-6-5-13-26-17)22-23-19-7-3-4-8-20(19)27-22/h3-14H,2H2,1H3/b18-14-
• InChIKey: XMNGWGHISHUSTR-JXAWBTAJSA-N
• XLogP: 5.24
• TPSA: 65.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.38
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-1-(4-ethoxyphenyl)-3-(furan-2-yl)prop-2-en-1-one (CID 75464497) is (E)-2-(1,3-benzoxazol-2-yl)-1-(4-ethoxyphenyl)-3-(furan-2-yl)prop-2-en-1-one.

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

The canonical SMILES for (E)-2-(1,3-benzoxazol-2-yl)-1-(4-ethoxyphenyl)-3-(furan-2-yl)prop-2-en-1-one is CCOc1ccc(C(=O)/C(=C/c2ccco2)c2nc3ccccc3o2)cc1.

What is the InChIKey of (E)-2-(1,3-benzoxazol-2-yl)-1-(4-ethoxyphenyl)-3-(furan-2-yl)prop-2-en-1-one?

The InChIKey is XMNGWGHISHUSTR-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H17NO4/c1-2-25-16-11-9-15(10-12-16)21(24)18(14-17-6-5-13-26-17)22-23-19-7-3-4-8-20(19)27-22/h3-14H,2H2,1H3/b18-14-.

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

(E)-2-(1,3-benzoxazol-2-yl)-1-(4-ethoxyphenyl)-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 359.38 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1,3-benzoxazol-2-yl)-1-(4-ethoxyphenyl)-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 75464497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).