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

C76H84O12 — CID 162282902

IUPACethane;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
SMILESC=C(CC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.C=C(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.CC.CC.CC.CC.CC(CC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.CC(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H16O3.C17H14O3.C17H16O3.C17H14O3.4C2H6/c2*1-12(11-16(18)19)17(20)15-9-7-14(8-10-15)13-5-3-2-4-6-13;2*1-12(17(19)20)11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13;4*1-2/h2-10,12H,11H2,1H3,(H,18,19);2-10H,1,11H2,(H,18,19);2-10,12H,11H2,1H3,(H,19,20);2-10H,1,11H2,(H,19,20);4*1-2H3
InChIKeyFCZGHAVLCZUCAS-UHFFFAOYSA-N
MW1189.50 g/mol
LogP18.53
Rot. Bonds20

About 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

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 (PubChem CID 162282902) has the molecular formula C76H84O12 and a molecular weight of 1189.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID162282902
Molecular FormulaC76H84O12
Molecular Weight1189.50 g/mol
Exact Mass1188.60
IUPAC Nameethane;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
SMILESC=C(CC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.C=C(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.CC.CC.CC.CC.CC(CC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.CC(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H16O3.C17H14O3.C17H16O3.C17H14O3.4C2H6/c2*1-12(11-16(18)19)17(20)15-9-7-14(8-10-15)13-5-3-2-4-6-13;2*1-12(17(19)20)11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13;4*1-2/h2-10,12H,11H2,1H3,(H,18,19);2-10H,1,11H2,(H,18,19);2-10,12H,11H2,1H3,(H,19,20);2-10H,1,11H2,(H,19,20);4*1-2H3
InChIKeyFCZGHAVLCZUCAS-UHFFFAOYSA-N
XLogP18.53
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001189.50
LogP ≤ 518.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethane;2-methylidene-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 91379845
4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid
CID 24835772
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
3-methyl-5-oxo-5-[4-(4-phenylphenyl)phenyl]pentanoic acid
CID 23276830
3-benzoylbut-3-enoic acid
CID 12600140
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
3-(ethylamino)-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 82348090
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
3-amino-4-methyl-1-(4-phenylphenyl)pentan-1-one
CID 116606231
but-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne
CID 159398973
4-(4-methoxy-3-phenylphenyl)-2-methylidene-4-oxobutanoic acid
CID 70638858

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.C=C(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.CC.CC.CC.CC.CC(CC(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.CC(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is FCZGHAVLCZUCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3.C17H14O3.C17H16O3.C17H14O3.4C2H6/c2*1-12(11-16(18)19)17(20)15-9-7-14(8-10-15)13-5-3-2-4-6-13;2*1-12(17(19)20)11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13;4*1-2/h2-10,12H,11H2,1H3,(H,18,19);2-10H,1,11H2,(H,18,19);2-10,12H,11H2,1H3,(H,19,20);2-10H,1,11H2,(H,19,20);4*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1189.50 g/mol, XLogP of 18.53, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162282902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).