ethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate

C21H17ClN2O2 — CID 20533893

IUPACethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate
SMILESCCOC(=O)C(C)(C#N)c1cccc2c(-c3ccc(Cl)cc3)nccc12
InChIInChI=1S/C21H17ClN2O2/c1-3-26-20(25)21(2,13-23)18-6-4-5-17-16(18)11-12-24-19(17)14-7-9-15(22)10-8-14/h4-12H,3H2,1-2H3
InChIKeyPOMCREJVOUCKLC-UHFFFAOYSA-N
MW364.83 g/mol
LogP4.90
Rot. Bonds4

About ethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate

ethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate (PubChem CID 20533893) has the molecular formula C21H17ClN2O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is ethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate
PubChem CID20533893
Molecular FormulaC21H17ClN2O2
Molecular Weight364.83 g/mol
Exact Mass364.10
IUPAC Nameethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate
SMILESCCOC(=O)C(C)(C#N)c1cccc2c(-c3ccc(Cl)cc3)nccc12
InChIInChI=1S/C21H17ClN2O2/c1-3-26-20(25)21(2,13-23)18-6-4-5-17-16(18)11-12-24-19(17)14-7-9-15(22)10-8-14/h4-12H,3H2,1-2H3
InChIKeyPOMCREJVOUCKLC-UHFFFAOYSA-N
XLogP4.90
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate?
The IUPAC name of ethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate (CID 20533893) is ethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate.
What is the SMILES notation for ethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate?
The canonical SMILES for ethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate is CCOC(=O)C(C)(C#N)c1cccc2c(-c3ccc(Cl)cc3)nccc12.
What is the InChIKey of ethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate?
The InChIKey is POMCREJVOUCKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2/c1-3-26-20(25)21(2,13-23)18-6-4-5-17-16(18)11-12-24-19(17)14-7-9-15(22)10-8-14/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate?
ethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate has a molecular weight of 364.83 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate is sourced from PubChem (CID 20533893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).