(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one

C21H20O5 — CID 46216664

IUPAC(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
SMILESC#CCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)cc1OC
InChIInChI=1S/C21H20O5/c1-5-12-26-19-11-7-15(13-21(19)25-4)6-10-18(22)17-9-8-16(23-2)14-20(17)24-3/h1,6-11,13-14H,12H2,2-4H3/b10-6+
InChIKeyGSEXYCOBDQEKGG-UXBLZVDNSA-N
MW352.39 g/mol
LogP3.62
Rot. Bonds8

About (E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one

(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one (PubChem CID 46216664) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
PubChem CID46216664
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
SMILESC#CCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)cc1OC
InChIInChI=1S/C21H20O5/c1-5-12-26-19-11-7-15(13-21(19)25-4)6-10-18(22)17-9-8-16(23-2)14-20(17)24-3/h1,6-11,13-14H,12H2,2-4H3/b10-6+
InChIKeyGSEXYCOBDQEKGG-UXBLZVDNSA-N
XLogP3.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)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

2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 8832808
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-phenoxyphenyl)prop-2-en-1-one
CID 71593022
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 7946158
(1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one
CID 173379897
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
(E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 9034140
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
(E)-1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832774
[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6124128
2-[4-[(E)-3-[2-(carboxymethoxy)-4-prop-1-en-2-yloxyphenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 19841729

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one (CID 46216664) is (E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one is C#CCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)cc1OC.
What is the InChIKey of (E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
The InChIKey is GSEXYCOBDQEKGG-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H20O5/c1-5-12-26-19-11-7-15(13-21(19)25-4)6-10-18(22)17-9-8-16(23-2)14-20(17)24-3/h1,6-11,13-14H,12H2,2-4H3/b10-6+.
What are the key properties of (E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one has a molecular weight of 352.39 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 46216664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).