(E,1E)-4-(4-ethylphenyl)-1-methoxyiminobut-3-en-2-one

C13H15NO2 — CID 46841654

IUPAC(E,1E)-4-(4-ethylphenyl)-1-methoxyiminobut-3-en-2-one
SMILESCCc1ccc(/C=C/C(=O)/C=N/OC)cc1
InChIInChI=1S/C13H15NO2/c1-3-11-4-6-12(7-5-11)8-9-13(15)10-14-16-2/h4-10H,3H2,1-2H3/b9-8+,14-10+
InChIKeyGYZWNDCGUHZIDH-ANVLWLQNSA-N
MW217.27 g/mol
LogP2.46
Rot. Bonds5

About (E,1E)-4-(4-ethylphenyl)-1-methoxyiminobut-3-en-2-one

(E,1E)-4-(4-ethylphenyl)-1-methoxyiminobut-3-en-2-one (PubChem CID 46841654) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (E,1E)-4-(4-ethylphenyl)-1-methoxyiminobut-3-en-2-one.

Molecular Properties

Compound Name(E,1E)-4-(4-ethylphenyl)-1-methoxyiminobut-3-en-2-one
PubChem CID46841654
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(E,1E)-4-(4-ethylphenyl)-1-methoxyiminobut-3-en-2-one
SMILESCCc1ccc(/C=C/C(=O)/C=N/OC)cc1
InChIInChI=1S/C13H15NO2/c1-3-11-4-6-12(7-5-11)8-9-13(15)10-14-16-2/h4-10H,3H2,1-2H3/b9-8+,14-10+
InChIKeyGYZWNDCGUHZIDH-ANVLWLQNSA-N
XLogP2.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E,1E)-4-(4-ethylphenyl)-1-methoxyiminobut-3-en-2-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

methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate
CID 113257899
(E)-3-(4-ethylphenyl)prop-2-enamide
CID 19347567
(E)-1-(4-ethylphenyl)-N-methoxymethanimine
CID 89096123
3-(4-ethylphenyl)-N-propan-2-ylprop-2-enamide
CID 76873451
(E)-3-(4-ethylphenyl)-N-hydroxyprop-2-enamide;propan-2-one
CID 143411738
(E)-3-(4-ethylphenyl)-N-(2-methoxyethoxy)prop-2-enamide
CID 79676613
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
(E)-3-(4-ethylphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557392
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
1-ethyl-4-(2-methoxyethenyl)benzene
CID 131871300
methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407215
N-[(1E,3E)-1-(4-ethylphenyl)penta-1,3-dien-3-yl]hydroxylamine
CID 143411666

Frequently Asked Questions

What is the IUPAC name of (E,1E)-4-(4-ethylphenyl)-1-methoxyiminobut-3-en-2-one?
The IUPAC name of (E,1E)-4-(4-ethylphenyl)-1-methoxyiminobut-3-en-2-one (CID 46841654) is (E,1E)-4-(4-ethylphenyl)-1-methoxyiminobut-3-en-2-one.
What is the SMILES notation for (E,1E)-4-(4-ethylphenyl)-1-methoxyiminobut-3-en-2-one?
The canonical SMILES for (E,1E)-4-(4-ethylphenyl)-1-methoxyiminobut-3-en-2-one is CCc1ccc(/C=C/C(=O)/C=N/OC)cc1.
What is the InChIKey of (E,1E)-4-(4-ethylphenyl)-1-methoxyiminobut-3-en-2-one?
The InChIKey is GYZWNDCGUHZIDH-ANVLWLQNSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-11-4-6-12(7-5-11)8-9-13(15)10-14-16-2/h4-10H,3H2,1-2H3/b9-8+,14-10+.
What are the key properties of (E,1E)-4-(4-ethylphenyl)-1-methoxyiminobut-3-en-2-one?
(E,1E)-4-(4-ethylphenyl)-1-methoxyiminobut-3-en-2-one has a molecular weight of 217.27 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1E)-4-(4-ethylphenyl)-1-methoxyiminobut-3-en-2-one is sourced from PubChem (CID 46841654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).