ethyl 4-(3-chlorophenyl)-3-(4-chlorophenyl)-4-cyanobutanoate

C19H17Cl2NO2 — CID 12834871

IUPACethyl 4-(3-chlorophenyl)-3-(4-chlorophenyl)-4-cyanobutanoate
SMILESCCOC(=O)CC(c1ccc(Cl)cc1)C(C#N)c1cccc(Cl)c1
InChIInChI=1S/C19H17Cl2NO2/c1-2-24-19(23)11-17(13-6-8-15(20)9-7-13)18(12-22)14-4-3-5-16(21)10-14/h3-10,17-18H,2,11H2,1H3
InChIKeyVNUHZDDILQKKBR-UHFFFAOYSA-N
MW362.26 g/mol
LogP5.34
Rot. Bonds6

About ethyl 4-(3-chlorophenyl)-3-(4-chlorophenyl)-4-cyanobutanoate

ethyl 4-(3-chlorophenyl)-3-(4-chlorophenyl)-4-cyanobutanoate (PubChem CID 12834871) has the molecular formula C19H17Cl2NO2 and a molecular weight of 362.26 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)-3-(4-chlorophenyl)-4-cyanobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)-3-(4-chlorophenyl)-4-cyanobutanoate
PubChem CID12834871
Molecular FormulaC19H17Cl2NO2
Molecular Weight362.26 g/mol
Exact Mass361.06
IUPAC Nameethyl 4-(3-chlorophenyl)-3-(4-chlorophenyl)-4-cyanobutanoate
SMILESCCOC(=O)CC(c1ccc(Cl)cc1)C(C#N)c1cccc(Cl)c1
InChIInChI=1S/C19H17Cl2NO2/c1-2-24-19(23)11-17(13-6-8-15(20)9-7-13)18(12-22)14-4-3-5-16(21)10-14/h3-10,17-18H,2,11H2,1H3
InChIKeyVNUHZDDILQKKBR-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-(3-chlorophenyl)-3-(4-chlorophenyl)-4-cyanobutanoate?
The IUPAC name of ethyl 4-(3-chlorophenyl)-3-(4-chlorophenyl)-4-cyanobutanoate (CID 12834871) is ethyl 4-(3-chlorophenyl)-3-(4-chlorophenyl)-4-cyanobutanoate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)-3-(4-chlorophenyl)-4-cyanobutanoate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)-3-(4-chlorophenyl)-4-cyanobutanoate is CCOC(=O)CC(c1ccc(Cl)cc1)C(C#N)c1cccc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)-3-(4-chlorophenyl)-4-cyanobutanoate?
The InChIKey is VNUHZDDILQKKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO2/c1-2-24-19(23)11-17(13-6-8-15(20)9-7-13)18(12-22)14-4-3-5-16(21)10-14/h3-10,17-18H,2,11H2,1H3.
What are the key properties of ethyl 4-(3-chlorophenyl)-3-(4-chlorophenyl)-4-cyanobutanoate?
ethyl 4-(3-chlorophenyl)-3-(4-chlorophenyl)-4-cyanobutanoate 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-(3-chlorophenyl)-3-(4-chlorophenyl)-4-cyanobutanoate is sourced from PubChem (CID 12834871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).