N-(4-chloro-2-cyanophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide

C18H11ClN2O4 — CID 175651969

IUPACN-(4-chloro-2-cyanophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide
SMILESCOc1ccc2c(=O)oc(C(=O)Nc3ccc(Cl)cc3C#N)cc2c1
InChIInChI=1S/C18H11ClN2O4/c1-24-13-3-4-14-10(7-13)8-16(25-18(14)23)17(22)21-15-5-2-12(19)6-11(15)9-20/h2-8H,1H3,(H,21,22)
InChIKeyKJWQAPBPBSVWBD-UHFFFAOYSA-N
MW354.75 g/mol
LogP3.58
Rot. Bonds3

About N-(4-chloro-2-cyanophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide

N-(4-chloro-2-cyanophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide (PubChem CID 175651969) has the molecular formula C18H11ClN2O4 and a molecular weight of 354.75 g/mol. Its IUPAC name is N-(4-chloro-2-cyanophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-cyanophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide
PubChem CID175651969
Molecular FormulaC18H11ClN2O4
Molecular Weight354.75 g/mol
Exact Mass354.04
IUPAC NameN-(4-chloro-2-cyanophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide
SMILESCOc1ccc2c(=O)oc(C(=O)Nc3ccc(Cl)cc3C#N)cc2c1
InChIInChI=1S/C18H11ClN2O4/c1-24-13-3-4-14-10(7-13)8-16(25-18(14)23)17(22)21-15-5-2-12(19)6-11(15)9-20/h2-8H,1H3,(H,21,22)
InChIKeyKJWQAPBPBSVWBD-UHFFFAOYSA-N
XLogP3.58
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-chloro-2-cyanophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methoxy-N-(2-methylphenyl)-1-oxoisochromene-3-carboxamide
CID 175651899
6-methoxy-1-oxo-N-(2,4,6-trimethylphenyl)isochromene-3-carboxamide
CID 172905265
N-(2,4-dimethoxyphenyl)-1-oxoisochromene-3-carboxamide
CID 99797944
N-(4-chloro-2-hydroxyphenyl)-5-methoxy-1-benzofuran-2-carboxamide
CID 126194096
6-methoxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-1-oxoisochromene-3-carboxamide
CID 175652128
N-(3-bromophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide
CID 175651972
6-methoxy-1-oxo-N-[4-(trifluoromethyl)phenyl]isochromene-3-carboxamide
CID 172905513
N-cyclopropyl-6-methoxy-1-oxoisochromene-3-carboxamide
CID 172882109
N-(2,4-dichlorophenyl)-1-oxoisochromene-3-carboxamide
CID 4905455
4-chloro-N-(2-cyano-5-methoxyphenyl)benzamide
CID 134868595
3-chloro-N-(2-cyanophenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 675783
N-(5-chloro-2-cyanophenyl)-4-methoxythiophene-2-carboxamide
CID 81122801

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-cyanophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-(4-chloro-2-cyanophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide (CID 175651969) is N-(4-chloro-2-cyanophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2-cyanophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-(4-chloro-2-cyanophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide is COc1ccc2c(=O)oc(C(=O)Nc3ccc(Cl)cc3C#N)cc2c1.
What is the InChIKey of N-(4-chloro-2-cyanophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide?
The InChIKey is KJWQAPBPBSVWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O4/c1-24-13-3-4-14-10(7-13)8-16(25-18(14)23)17(22)21-15-5-2-12(19)6-11(15)9-20/h2-8H,1H3,(H,21,22).
What are the key properties of N-(4-chloro-2-cyanophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide?
N-(4-chloro-2-cyanophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide has a molecular weight of 354.75 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-cyanophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 175651969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).