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

C19H17Cl2NO2 — CID 12835025

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

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

ethyl 4-cyano-3-(3,4-dichlorophenyl)-4-phenylbutanoate (PubChem CID 12835025) has the molecular formula C19H17Cl2NO2 and a molecular weight of 362.26 g/mol. Its IUPAC name is ethyl 4-cyano-3-(3,4-dichlorophenyl)-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-cyano-3-(3,4-dichlorophenyl)-4-phenylbutanoate
PubChem CID12835025
Molecular FormulaC19H17Cl2NO2
Molecular Weight362.26 g/mol
Exact Mass361.06
IUPAC Nameethyl 4-cyano-3-(3,4-dichlorophenyl)-4-phenylbutanoate
SMILESCCOC(=O)CC(c1ccc(Cl)c(Cl)c1)C(C#N)c1ccccc1
InChIInChI=1S/C19H17Cl2NO2/c1-2-24-19(23)11-15(14-8-9-17(20)18(21)10-14)16(12-22)13-6-4-3-5-7-13/h3-10,15-16H,2,11H2,1H3
InChIKeyYGBYLXYFHIMXOP-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-(3,4-dichlorophenyl)-4-phenylbutanoate?
The IUPAC name of ethyl 4-cyano-3-(3,4-dichlorophenyl)-4-phenylbutanoate (CID 12835025) is ethyl 4-cyano-3-(3,4-dichlorophenyl)-4-phenylbutanoate.
What is the SMILES notation for ethyl 4-cyano-3-(3,4-dichlorophenyl)-4-phenylbutanoate?
The canonical SMILES for ethyl 4-cyano-3-(3,4-dichlorophenyl)-4-phenylbutanoate is CCOC(=O)CC(c1ccc(Cl)c(Cl)c1)C(C#N)c1ccccc1.
What is the InChIKey of ethyl 4-cyano-3-(3,4-dichlorophenyl)-4-phenylbutanoate?
The InChIKey is YGBYLXYFHIMXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO2/c1-2-24-19(23)11-15(14-8-9-17(20)18(21)10-14)16(12-22)13-6-4-3-5-7-13/h3-10,15-16H,2,11H2,1H3.
What are the key properties of ethyl 4-cyano-3-(3,4-dichlorophenyl)-4-phenylbutanoate?
ethyl 4-cyano-3-(3,4-dichlorophenyl)-4-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-3-(3,4-dichlorophenyl)-4-phenylbutanoate is sourced from PubChem (CID 12835025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).