(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C25H19BrO3S — CID 19561428

About (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19561428) has the molecular formula C25H19BrO3S and a molecular weight of 479.40 g/mol. Its IUPAC name is (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
• PubChem CID: 19561428
• Molecular Formula: C25H19BrO3S
• Molecular Weight: 479.40 g/mol
• Exact Mass: 478.02
• IUPAC Name: (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(COc2cccc(Br)c2)o1)c1ccc(Cc2ccccc2)s1
• InChI: InChI=1S/C25H19BrO3S/c26-19-7-4-8-21(16-19)28-17-22-10-9-20(29-22)11-13-24(27)25-14-12-23(30-25)15-18-5-2-1-3-6-18/h1-14,16H,15,17H2/b13-11+
• InChIKey: FHDZAIDADCYRDW-ACCUITESSA-N
• XLogP: 7.17
• TPSA: 39.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.40
LogP ≤ 5	7.17
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 (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19561428) is (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(COc2cccc(Br)c2)o1)c1ccc(Cc2ccccc2)s1.

What is the InChIKey of (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The InChIKey is FHDZAIDADCYRDW-ACCUITESSA-N. The full InChI is InChI=1S/C25H19BrO3S/c26-19-7-4-8-21(16-19)28-17-22-10-9-20(29-22)11-13-24(27)25-14-12-23(30-25)15-18-5-2-1-3-6-18/h1-14,16H,15,17H2/b13-11+.

What are the key properties of (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 479.40 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19561428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).