4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid

C18H16O4 — CID 70638858

IUPAC4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)c1ccc(OC)c(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H16O4/c1-12(18(20)21)10-16(19)14-8-9-17(22-2)15(11-14)13-6-4-3-5-7-13/h3-9,11H,1,10H2,2H3,(H,20,21)
InChIKeyGDAXYHZQQQZVIY-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.58
Rot. Bonds6

About 4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid

4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid (PubChem CID 70638858) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid
PubChem CID70638858
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)c1ccc(OC)c(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H16O4/c1-12(18(20)21)10-16(19)14-8-9-17(22-2)15(11-14)13-6-4-3-5-7-13/h3-9,11H,1,10H2,2H3,(H,20,21)
InChIKeyGDAXYHZQQQZVIY-UHFFFAOYSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid 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 4-methoxy-3-phenylbenzoate
CID 11010121
ethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 91379845
1-(4-methoxy-3-phenylphenyl)-5-phenylpentan-1-one
CID 24989559
4-methoxy-N,N-dimethyl-3-phenylbenzamide
CID 49375903
4-methoxy-N-(4-methoxybutyl)-3-phenylbenzamide
CID 49326379
2-[[4-[(4-methoxy-3-phenylbenzoyl)amino]benzoyl]amino]acetic acid
CID 75429308
methyl 3-[(4-methoxy-3-phenylbenzoyl)amino]benzoate
CID 110424178
3-(3-hydroxyphenyl)-4-methoxybenzoic acid
CID 115045204
4-methoxy-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-phenylbenzamide
CID 49374963
4-methoxy-3-phenyl-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 49380377
4-methoxy-N-(1-methylpyrazol-3-yl)-3-phenylbenzamide
CID 49320232
1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione
CID 70880614

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid (CID 70638858) is 4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)c1ccc(OC)c(-c2ccccc2)c1)C(=O)O.
What is the InChIKey of 4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid?
The InChIKey is GDAXYHZQQQZVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-12(18(20)21)10-16(19)14-8-9-17(22-2)15(11-14)13-6-4-3-5-7-13/h3-9,11H,1,10H2,2H3,(H,20,21).
What are the key properties of 4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid?
4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 70638858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).