4-cyano-3,4-diphenylbutanoate

C17H14NO2- — CID 20501978

IUPAC4-cyano-3,4-diphenylbutanoate
SMILESN#CC(c1ccccc1)C(CC(=O)[O-])c1ccccc1
InChIInChI=1S/C17H15NO2/c18-12-16(14-9-5-2-6-10-14)15(11-17(19)20)13-7-3-1-4-8-13/h1-10,15-16H,11H2,(H,19,20)/p-1
InChIKeyFZNDGCLOBXTABS-UHFFFAOYSA-M
MW264.30 g/mol
LogP2.22
Rot. Bonds5

About 4-cyano-3,4-diphenylbutanoate

4-cyano-3,4-diphenylbutanoate (PubChem CID 20501978) has the molecular formula C17H14NO2- and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-cyano-3,4-diphenylbutanoate.

Molecular Properties

Compound Name4-cyano-3,4-diphenylbutanoate
PubChem CID20501978
Molecular FormulaC17H14NO2-
Molecular Weight264.30 g/mol
Exact Mass264.10
IUPAC Name4-cyano-3,4-diphenylbutanoate
SMILESN#CC(c1ccccc1)C(CC(=O)[O-])c1ccccc1
InChIInChI=1S/C17H15NO2/c18-12-16(14-9-5-2-6-10-14)15(11-17(19)20)13-7-3-1-4-8-13/h1-10,15-16H,11H2,(H,19,20)/p-1
InChIKeyFZNDGCLOBXTABS-UHFFFAOYSA-M
XLogP2.22
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid
CID 12834912
methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid
CID 12834926
potassium (3S)-3-cyano-3-phenylpropanoate
CID 44817960
(2S,3R)-2-azaniumyl-3-phenylpentanedioate
CID 7086103
ethane;5-methoxy-2,3-diphenylhex-5-enenitrile
CID 159295658
(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
octyl 4-cyano-3,4-diphenylbutanoate
CID 12835019
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid
CID 12834969
4-oxo-3-phenylpentanoate
CID 78435368
(2R,3R)-5-(1,5-dimethylpyrazol-4-yl)-5-oxo-2,3-diphenylpentanenitrile
CID 90347465

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3,4-diphenylbutanoate?
The IUPAC name of 4-cyano-3,4-diphenylbutanoate (CID 20501978) is 4-cyano-3,4-diphenylbutanoate.
What is the SMILES notation for 4-cyano-3,4-diphenylbutanoate?
The canonical SMILES for 4-cyano-3,4-diphenylbutanoate is N#CC(c1ccccc1)C(CC(=O)[O-])c1ccccc1.
What is the InChIKey of 4-cyano-3,4-diphenylbutanoate?
The InChIKey is FZNDGCLOBXTABS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15NO2/c18-12-16(14-9-5-2-6-10-14)15(11-17(19)20)13-7-3-1-4-8-13/h1-10,15-16H,11H2,(H,19,20)/p-1.
What are the key properties of 4-cyano-3,4-diphenylbutanoate?
4-cyano-3,4-diphenylbutanoate has a molecular weight of 264.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3,4-diphenylbutanoate is sourced from PubChem (CID 20501978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).