4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid

C18H15NO3 — CID 143506400

IUPAC4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid
SMILESC=C(C(=O)O)C(c1ccccc1)C(O)c1ccc(C#N)cc1
InChIInChI=1S/C18H15NO3/c1-12(18(21)22)16(14-5-3-2-4-6-14)17(20)15-9-7-13(11-19)8-10-15/h2-10,16-17,20H,1H2,(H,21,22)
InChIKeyWNCHKVHNWDKJLG-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.02
Rot. Bonds5

About 4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid

4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid (PubChem CID 143506400) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid
PubChem CID143506400
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid
SMILESC=C(C(=O)O)C(c1ccccc1)C(O)c1ccc(C#N)cc1
InChIInChI=1S/C18H15NO3/c1-12(18(21)22)16(14-5-3-2-4-6-14)17(20)15-9-7-13(11-19)8-10-15/h2-10,16-17,20H,1H2,(H,21,22)
InChIKeyWNCHKVHNWDKJLG-UHFFFAOYSA-N
XLogP3.02
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-[(1R,2S)-1-hydroxy-2,4-diphenylbut-3-enyl]benzonitrile
CID 134938938
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
ethyl (3R,4S)-4-hydroxy-2-methylidene-3,4-diphenylbutanoate
CID 122190267
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
4-(1,2-dibromo-2-phenylethyl)benzonitrile
CID 13431601
bis(benzonitrile);2,3-dihydroxybutanedioic acid
CID 174576912
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
methyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate
CID 58957333
4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile
CID 70608010
4-(4-oxo-1-phenylpentyl)benzonitrile
CID 162418446
(2S,3R)-3-hydroxy-1,2,3-triphenylpropan-1-one
CID 46221169

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid?
The IUPAC name of 4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid (CID 143506400) is 4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid.
What is the SMILES notation for 4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid?
The canonical SMILES for 4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid is C=C(C(=O)O)C(c1ccccc1)C(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid?
The InChIKey is WNCHKVHNWDKJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-12(18(21)22)16(14-5-3-2-4-6-14)17(20)15-9-7-13(11-19)8-10-15/h2-10,16-17,20H,1H2,(H,21,22).
What are the key properties of 4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid?
4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid is sourced from PubChem (CID 143506400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).