ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate

C20H21NO2 — CID 138963989

IUPACethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
SMILESCCOC(=O)C(C#N)(CCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C20H21NO2/c1-3-23-19(22)20(15-21,18-11-9-16(2)10-12-18)14-13-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3
InChIKeyPUOGLRWKBILKNR-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.95
Rot. Bonds6

About ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate

ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate (PubChem CID 138963989) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
PubChem CID138963989
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Nameethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
SMILESCCOC(=O)C(C#N)(CCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C20H21NO2/c1-3-23-19(22)20(15-21,18-11-9-16(2)10-12-18)14-13-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3
InChIKeyPUOGLRWKBILKNR-UHFFFAOYSA-N
XLogP3.95
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate
CID 139254749
diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate
CID 70552408
ethyl 2-cyano-2-phenylhex-4-ynoate
CID 24808232
ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate
CID 11078143
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
ethyl 2-cyano-2-methyl-6-phenylhexanoate
CID 114334174
3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate
CID 154308727
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
ethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate
CID 125466918
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate
CID 134846713

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate?
The IUPAC name of ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate (CID 138963989) is ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate?
The canonical SMILES for ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate is CCOC(=O)C(C#N)(CCc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate?
The InChIKey is PUOGLRWKBILKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-3-23-19(22)20(15-21,18-11-9-16(2)10-12-18)14-13-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate?
ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate has a molecular weight of 307.39 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate is sourced from PubChem (CID 138963989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).