ethyl 3-(4-chloroanilino)-3-cyano-3-phenylpropanoate

C18H17ClN2O2 — CID 166440169

IUPACethyl 3-(4-chloroanilino)-3-cyano-3-phenylpropanoate
SMILESCCOC(=O)CC(C#N)(Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H17ClN2O2/c1-2-23-17(22)12-18(13-20,14-6-4-3-5-7-14)21-16-10-8-15(19)9-11-16/h3-11,21H,2,12H2,1H3
InChIKeyJMCCWEJFEOZAQY-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.12
Rot. Bonds6

About ethyl 3-(4-chloroanilino)-3-cyano-3-phenylpropanoate

ethyl 3-(4-chloroanilino)-3-cyano-3-phenylpropanoate (PubChem CID 166440169) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is ethyl 3-(4-chloroanilino)-3-cyano-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-chloroanilino)-3-cyano-3-phenylpropanoate
PubChem CID166440169
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Nameethyl 3-(4-chloroanilino)-3-cyano-3-phenylpropanoate
SMILESCCOC(=O)CC(C#N)(Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H17ClN2O2/c1-2-23-17(22)12-18(13-20,14-6-4-3-5-7-14)21-16-10-8-15(19)9-11-16/h3-11,21H,2,12H2,1H3
InChIKeyJMCCWEJFEOZAQY-UHFFFAOYSA-N
XLogP4.12
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloroanilino)-3-cyano-3-phenylpropanoate?
The IUPAC name of ethyl 3-(4-chloroanilino)-3-cyano-3-phenylpropanoate (CID 166440169) is ethyl 3-(4-chloroanilino)-3-cyano-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-(4-chloroanilino)-3-cyano-3-phenylpropanoate?
The canonical SMILES for ethyl 3-(4-chloroanilino)-3-cyano-3-phenylpropanoate is CCOC(=O)CC(C#N)(Nc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of ethyl 3-(4-chloroanilino)-3-cyano-3-phenylpropanoate?
The InChIKey is JMCCWEJFEOZAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-2-23-17(22)12-18(13-20,14-6-4-3-5-7-14)21-16-10-8-15(19)9-11-16/h3-11,21H,2,12H2,1H3.
What are the key properties of ethyl 3-(4-chloroanilino)-3-cyano-3-phenylpropanoate?
ethyl 3-(4-chloroanilino)-3-cyano-3-phenylpropanoate has a molecular weight of 328.80 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloroanilino)-3-cyano-3-phenylpropanoate is sourced from PubChem (CID 166440169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).