(E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one

C20H22O3 — CID 52644072

IUPAC(E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
SMILESCOCCOc1ccc(C(=O)/C=C/c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H22O3/c1-15-4-5-17(14-16(15)2)6-11-20(21)18-7-9-19(10-8-18)23-13-12-22-3/h4-11,14H,12-13H2,1-3H3/b11-6+
InChIKeyCQUOOZAFBNQTHJ-IZZDOVSWSA-N
MW310.39 g/mol
LogP4.22
Rot. Bonds7

About (E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one

(E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one (PubChem CID 52644072) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
PubChem CID52644072
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
SMILESCOCCOc1ccc(C(=O)/C=C/c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H22O3/c1-15-4-5-17(14-16(15)2)6-11-20(21)18-7-9-19(10-8-18)23-13-12-22-3/h4-11,14H,12-13H2,1-3H3/b11-6+
InChIKeyCQUOOZAFBNQTHJ-IZZDOVSWSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]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-(2,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891212
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 8858211
(E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 59733703
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 2751350
(E)-1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 6053420
(E)-3-[3-(2-methoxyethoxy)phenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 52683145
2,2,2-trifluoro-N-[3-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 47046301
2,2,2-trifluoro-N-[3-[(Z)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 97433492
(E)-3-(4-methoxy-3-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 24582564
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one (CID 52644072) is (E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one is COCCOc1ccc(C(=O)/C=C/c2ccc(C)c(C)c2)cc1.
What is the InChIKey of (E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
The InChIKey is CQUOOZAFBNQTHJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H22O3/c1-15-4-5-17(14-16(15)2)6-11-20(21)18-7-9-19(10-8-18)23-13-12-22-3/h4-11,14H,12-13H2,1-3H3/b11-6+.
What are the key properties of (E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
(E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one has a molecular weight of 310.39 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 52644072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).