ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate

C20H21NO3 — CID 12835005

IUPACethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
SMILESCCOC(=O)CC(c1ccccc1)C(C#N)c1ccc(OC)cc1
InChIInChI=1S/C20H21NO3/c1-3-24-20(22)13-18(15-7-5-4-6-8-15)19(14-21)16-9-11-17(23-2)12-10-16/h4-12,18-19H,3,13H2,1-2H3
InChIKeyFTNFWLSPDUPHER-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.04
Rot. Bonds7

About ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate

ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate (PubChem CID 12835005) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
PubChem CID12835005
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nameethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
SMILESCCOC(=O)CC(c1ccccc1)C(C#N)c1ccc(OC)cc1
InChIInChI=1S/C20H21NO3/c1-3-24-20(22)13-18(15-7-5-4-6-8-15)19(14-21)16-9-11-17(23-2)12-10-16/h4-12,18-19H,3,13H2,1-2H3
InChIKeyFTNFWLSPDUPHER-UHFFFAOYSA-N
XLogP4.04
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
CID 1270321
(E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile
CID 101029015
octyl 4-cyano-3,4-diphenylbutanoate
CID 12835019
ethyl 4-cyano-4-(2,4-dichlorophenyl)-3-phenylbutanoate
CID 20501966
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate
CID 91664091
ethyl 4-nitroso-3-phenylpentanoate
CID 91897581
4-cyano-3,4-diphenylbutanoate
CID 20501978
ethane;5-methoxy-2,3-diphenylhex-5-enenitrile
CID 159295658
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate
CID 54432269

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate?
The IUPAC name of ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate (CID 12835005) is ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate.
What is the SMILES notation for ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate?
The canonical SMILES for ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate is CCOC(=O)CC(c1ccccc1)C(C#N)c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate?
The InChIKey is FTNFWLSPDUPHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-24-20(22)13-18(15-7-5-4-6-8-15)19(14-21)16-9-11-17(23-2)12-10-16/h4-12,18-19H,3,13H2,1-2H3.
What are the key properties of ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate?
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate has a molecular weight of 323.39 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate is sourced from PubChem (CID 12835005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).