ethyl 4-cyano-4-(2,4-dichlorophenyl)-3-phenylbutanoate

C19H17Cl2NO2 — CID 20501966

IUPACethyl 4-cyano-4-(2,4-dichlorophenyl)-3-phenylbutanoate
SMILESCCOC(=O)CC(c1ccccc1)C(C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2NO2/c1-2-24-19(23)11-16(13-6-4-3-5-7-13)17(12-22)15-9-8-14(20)10-18(15)21/h3-10,16-17H,2,11H2,1H3
InChIKeyQKNHXFQIJYMLFK-UHFFFAOYSA-N
MW362.26 g/mol
LogP5.34
Rot. Bonds6

About ethyl 4-cyano-4-(2,4-dichlorophenyl)-3-phenylbutanoate

ethyl 4-cyano-4-(2,4-dichlorophenyl)-3-phenylbutanoate (PubChem CID 20501966) has the molecular formula C19H17Cl2NO2 and a molecular weight of 362.26 g/mol. Its IUPAC name is ethyl 4-cyano-4-(2,4-dichlorophenyl)-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-cyano-4-(2,4-dichlorophenyl)-3-phenylbutanoate
PubChem CID20501966
Molecular FormulaC19H17Cl2NO2
Molecular Weight362.26 g/mol
Exact Mass361.06
IUPAC Nameethyl 4-cyano-4-(2,4-dichlorophenyl)-3-phenylbutanoate
SMILESCCOC(=O)CC(c1ccccc1)C(C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2NO2/c1-2-24-19(23)11-16(13-6-4-3-5-7-13)17(12-22)15-9-8-14(20)10-18(15)21/h3-10,16-17H,2,11H2,1H3
InChIKeyQKNHXFQIJYMLFK-UHFFFAOYSA-N
XLogP5.34
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.26
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897418
ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
CID 82366891
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid
CID 12834926
ethyl 5-oxo-3,4,5-triphenylpentanoate
CID 13074227
ethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate
CID 60735485
octyl 4-cyano-3,4-diphenylbutanoate
CID 12835019
(2R,3R)-2-amino-3-(4-chlorophenyl)-5-ethoxy-5-oxopentanoic acid
CID 10827030
ethyl 2-[[(2-amino-5-chlorophenyl)-phenylmethyl]amino]acetate
CID 13174365
(3R)-3-cyano-3-(2,4-dichlorophenyl)propanoic acid
CID 92982599

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-4-(2,4-dichlorophenyl)-3-phenylbutanoate?
The IUPAC name of ethyl 4-cyano-4-(2,4-dichlorophenyl)-3-phenylbutanoate (CID 20501966) is ethyl 4-cyano-4-(2,4-dichlorophenyl)-3-phenylbutanoate.
What is the SMILES notation for ethyl 4-cyano-4-(2,4-dichlorophenyl)-3-phenylbutanoate?
The canonical SMILES for ethyl 4-cyano-4-(2,4-dichlorophenyl)-3-phenylbutanoate is CCOC(=O)CC(c1ccccc1)C(C#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 4-cyano-4-(2,4-dichlorophenyl)-3-phenylbutanoate?
The InChIKey is QKNHXFQIJYMLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO2/c1-2-24-19(23)11-16(13-6-4-3-5-7-13)17(12-22)15-9-8-14(20)10-18(15)21/h3-10,16-17H,2,11H2,1H3.
What are the key properties of ethyl 4-cyano-4-(2,4-dichlorophenyl)-3-phenylbutanoate?
ethyl 4-cyano-4-(2,4-dichlorophenyl)-3-phenylbutanoate has a molecular weight of 362.26 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-4-(2,4-dichlorophenyl)-3-phenylbutanoate is sourced from PubChem (CID 20501966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).