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

C27H28O5 — CID 19567044

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

(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 19567044) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 19567044
• Molecular Formula: C27H28O5
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.19
• IUPAC Name: (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
• SMILES: CCOc1ccc(COc2ccc(/C=C/C(=O)c3ccccc3OC)cc2)cc1OCC
• InChI: InChI=1S/C27H28O5/c1-4-30-26-17-13-21(18-27(26)31-5-2)19-32-22-14-10-20(11-15-22)12-16-24(28)23-8-6-7-9-25(23)29-3/h6-18H,4-5,19H2,1-3H3/b16-12+
• InChIKey: IYKMQFRIWHGTCJ-FOWTUZBSSA-N
• XLogP: 5.97
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	5.97
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-(2-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one (CID 19567044) is (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one is CCOc1ccc(COc2ccc(/C=C/C(=O)c3ccccc3OC)cc2)cc1OCC.

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

The InChIKey is IYKMQFRIWHGTCJ-FOWTUZBSSA-N. The full InChI is InChI=1S/C27H28O5/c1-4-30-26-17-13-21(18-27(26)31-5-2)19-32-22-14-10-20(11-15-22)12-16-24(28)23-8-6-7-9-25(23)29-3/h6-18H,4-5,19H2,1-3H3/b16-12+.

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

(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 432.52 g/mol, XLogP of 5.97, 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-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19567044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).