ethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid

C19H20O3 — CID 91379845

IUPACethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid
SMILESC=C(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.CC
InChIInChI=1S/C17H14O3.C2H6/c1-12(17(19)20)11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13;1-2/h2-10H,1,11H2,(H,19,20);1-2H3
InChIKeyGBJNRMBOAUNEPF-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.59
Rot. Bonds5

About ethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid

ethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid (PubChem CID 91379845) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is ethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid.

Molecular Properties

Compound Nameethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid
PubChem CID91379845
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Nameethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid
SMILESC=C(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.CC
InChIInChI=1S/C17H14O3.C2H6/c1-12(17(19)20)11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13;1-2/h2-10H,1,11H2,(H,19,20);1-2H3
InChIKeyGBJNRMBOAUNEPF-UHFFFAOYSA-N
XLogP4.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-carboxybut-3-enoyl)benzoic acid
CID 12052014
ethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid;2-methyl-4-oxo-4-(4-phenylphenyl)butanoic acid;3-methyl-4-oxo-4-(4-phenylphenyl)butanoic acid;3-(4-phenylbenzoyl)but-3-enoic acid
CID 162282902
4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid
CID 70638858
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
ethane;4-phenylbenzoic acid;propane
CID 156791718
2-(dimethylamino)-1-(4-phenylphenyl)ethanone
CID 768313
1-cyclopropyl-3-(4-phenylphenyl)propane-1,3-dione
CID 63318739
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
ethane;1-(4-phenylphenyl)ethanone
CID 123256888
2-(dimethylamino)-1-(4-phenylphenyl)ethanone;hydrochloride
CID 117066734
CID 162409088
CID 162409088

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid?
The IUPAC name of ethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid (CID 91379845) is ethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid.
What is the SMILES notation for ethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid?
The canonical SMILES for ethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid is C=C(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.CC.
What is the InChIKey of ethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid?
The InChIKey is GBJNRMBOAUNEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3.C2H6/c1-12(17(19)20)11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13;1-2/h2-10H,1,11H2,(H,19,20);1-2H3.
What are the key properties of ethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid?
ethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid has a molecular weight of 296.37 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid is sourced from PubChem (CID 91379845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).