ethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid

C19H20O3 — CID 91568344

IUPACethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid
SMILESCC.CC(=CC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H14O3.C2H6/c1-12(11-16(18)19)17(20)15-9-7-14(8-10-15)13-5-3-2-4-6-13;1-2/h2-11H,1H3,(H,18,19);1-2H3
InChIKeyGLVAJQAYFHWGNT-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.59
Rot. Bonds4

About ethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid

ethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid (PubChem CID 91568344) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is ethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid.

Molecular Properties

Compound Nameethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid
PubChem CID91568344
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Nameethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid
SMILESCC.CC(=CC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H14O3.C2H6/c1-12(11-16(18)19)17(20)15-9-7-14(8-10-15)13-5-3-2-4-6-13;1-2/h2-11H,1H3,(H,18,19);1-2H3
InChIKeyGLVAJQAYFHWGNT-UHFFFAOYSA-N
XLogP4.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

ethane;1-(4-phenylphenyl)ethanone
CID 123256888
(Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid
CID 19133057
(Z)-4-hydroxy-4-(4-phenylphenyl)but-3-en-2-one
CID 15800409
acetic acid;1,1'-biphenyl;ethane
CID 91464981
(Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid
CID 10806988
formaldehyde;1-(4-phenylphenyl)ethanone
CID 70138371
(Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
CID 10500384
1,1'-biphenyl;ethane;bis(1-phenylethanone)
CID 90714339
3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid
CID 141066182
ethane;4-phenylbenzoic acid;propane
CID 156791718
acetic acid;1,1'-biphenyl;zinc
CID 70522083
(2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione
CID 5388565

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid?
The IUPAC name of ethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid (CID 91568344) is ethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid.
What is the SMILES notation for ethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid?
The canonical SMILES for ethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid is CC.CC(=CC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid?
The InChIKey is GLVAJQAYFHWGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3.C2H6/c1-12(11-16(18)19)17(20)15-9-7-14(8-10-15)13-5-3-2-4-6-13;1-2/h2-11H,1H3,(H,18,19);1-2H3.
What are the key properties of ethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid?
ethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid has a molecular weight of 296.37 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid is sourced from PubChem (CID 91568344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).