methyl 4-cyano-3,4-diphenylbutanoate

C18H17NO2 — CID 11780891

IUPACmethyl 4-cyano-3,4-diphenylbutanoate
SMILESCOC(=O)CC(c1ccccc1)C(C#N)c1ccccc1
InChIInChI=1S/C18H17NO2/c1-21-18(20)12-16(14-8-4-2-5-9-14)17(13-19)15-10-6-3-7-11-15/h2-11,16-17H,12H2,1H3
InChIKeyLZKGJEOHWDBGDO-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.64
Rot. Bonds5

About methyl 4-cyano-3,4-diphenylbutanoate

methyl 4-cyano-3,4-diphenylbutanoate (PubChem CID 11780891) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-cyano-3,4-diphenylbutanoate.

Molecular Properties

Compound Namemethyl 4-cyano-3,4-diphenylbutanoate
PubChem CID11780891
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Namemethyl 4-cyano-3,4-diphenylbutanoate
SMILESCOC(=O)CC(c1ccccc1)C(C#N)c1ccccc1
InChIInChI=1S/C18H17NO2/c1-21-18(20)12-16(14-8-4-2-5-9-14)17(13-19)15-10-6-3-7-11-15/h2-11,16-17H,12H2,1H3
InChIKeyLZKGJEOHWDBGDO-UHFFFAOYSA-N
XLogP3.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
ethane;5-methoxy-2,3-diphenylhex-5-enenitrile
CID 159295658
octyl 4-cyano-3,4-diphenylbutanoate
CID 12835019
4-cyano-3,4-diphenylbutanoate
CID 20501978
methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate
CID 134842570
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid
CID 12834926
methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate
CID 96917611
(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
CID 1270321
methyl (3S)-3-phenylpent-4-enoate
CID 10511884
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3,4-diphenylbutanoate?
The IUPAC name of methyl 4-cyano-3,4-diphenylbutanoate (CID 11780891) is methyl 4-cyano-3,4-diphenylbutanoate.
What is the SMILES notation for methyl 4-cyano-3,4-diphenylbutanoate?
The canonical SMILES for methyl 4-cyano-3,4-diphenylbutanoate is COC(=O)CC(c1ccccc1)C(C#N)c1ccccc1.
What is the InChIKey of methyl 4-cyano-3,4-diphenylbutanoate?
The InChIKey is LZKGJEOHWDBGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-21-18(20)12-16(14-8-4-2-5-9-14)17(13-19)15-10-6-3-7-11-15/h2-11,16-17H,12H2,1H3.
What are the key properties of methyl 4-cyano-3,4-diphenylbutanoate?
methyl 4-cyano-3,4-diphenylbutanoate has a molecular weight of 279.34 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3,4-diphenylbutanoate is sourced from PubChem (CID 11780891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).