(E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one

C26H34O7 — CID 70017134

IUPAC(E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2c(OCC)ccc(OCC)c2OCC)c(OCC)c(OC)c1
InChIInChI=1S/C26H34O7/c1-7-29-19-16-18(25(32-10-4)23(17-19)28-6)12-13-20(27)24-21(30-8-2)14-15-22(31-9-3)26(24)33-11-5/h12-17H,7-11H2,1-6H3/b13-12+
InChIKeyRGMUUXCGFPDZQN-OUKQBFOZSA-N
MW458.55 g/mol
LogP5.58
Rot. Bonds14

About (E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one

(E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one (PubChem CID 70017134) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is (E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one
PubChem CID70017134
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name(E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2c(OCC)ccc(OCC)c2OCC)c(OCC)c(OC)c1
InChIInChI=1S/C26H34O7/c1-7-29-19-16-18(25(32-10-4)23(17-19)28-6)12-13-20(27)24-21(30-8-2)14-15-22(31-9-3)26(24)33-11-5/h12-17H,7-11H2,1-6H3/b13-12+
InChIKeyRGMUUXCGFPDZQN-OUKQBFOZSA-N
XLogP5.58
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one
CID 70017136
(E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 67778408
3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 70018318
3-[3-methoxy-2,5-di(pentan-2-yloxy)phenyl]-1-[2,3,6-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one
CID 70018943
(E)-3-(2,4-diethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 139826664
3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54336354
(E)-1-(2,6-diethoxyphenyl)-3-(2,6-dimethoxyphenyl)prop-2-en-1-one
CID 24828195
(E)-3-(4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379234
1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one
CID 70287765
(E)-3-(4-ethoxy-2-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 177371055
3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54217160
3-(4-ethoxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 76879740

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one (CID 70017134) is (E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one is CCOc1cc(/C=C/C(=O)c2c(OCC)ccc(OCC)c2OCC)c(OCC)c(OC)c1.
What is the InChIKey of (E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one?
The InChIKey is RGMUUXCGFPDZQN-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H34O7/c1-7-29-19-16-18(25(32-10-4)23(17-19)28-6)12-13-20(27)24-21(30-8-2)14-15-22(31-9-3)26(24)33-11-5/h12-17H,7-11H2,1-6H3/b13-12+.
What are the key properties of (E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one?
(E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one has a molecular weight of 458.55 g/mol, XLogP of 5.58, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70017134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).