(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one

C26H28O4S — CID 19557145

About (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one

(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19557145) has the molecular formula C26H28O4S and a molecular weight of 436.57 g/mol. Its IUPAC name is (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
• PubChem CID: 19557145
• Molecular Formula: C26H28O4S
• Molecular Weight: 436.57 g/mol
• Exact Mass: 436.17
• IUPAC Name: (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
• SMILES: CCOc1ccc(COc2ccc(/C=C/C(=O)c3ccc(CC)s3)cc2)cc1OCC
• InChI: InChI=1S/C26H28O4S/c1-4-22-13-16-26(31-22)23(27)14-9-19-7-11-21(12-8-19)30-18-20-10-15-24(28-5-2)25(17-20)29-6-3/h7-17H,4-6,18H2,1-3H3/b14-9+
• InChIKey: KMJSODRQTIHAMW-NTEUORMPSA-N
• XLogP: 6.58
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.57
LogP ≤ 5	6.58
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)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one (CID 19557145) is (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one is CCOc1ccc(COc2ccc(/C=C/C(=O)c3ccc(CC)s3)cc2)cc1OCC.

What is the InChIKey of (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?

The InChIKey is KMJSODRQTIHAMW-NTEUORMPSA-N. The full InChI is InChI=1S/C26H28O4S/c1-4-22-13-16-26(31-22)23(27)14-9-19-7-11-21(12-8-19)30-18-20-10-15-24(28-5-2)25(17-20)29-6-3/h7-17H,4-6,18H2,1-3H3/b14-9+.

What are the key properties of (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?

(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 436.57 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19557145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).