methyl 4-chloro-1-(4-chloro-2-methoxyphenyl)isoquinoline-7-carboxylate

C18H13Cl2NO3 — CID 67961998

IUPACmethyl 4-chloro-1-(4-chloro-2-methoxyphenyl)isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(Cl)cnc(-c3ccc(Cl)cc3OC)c2c1
InChIInChI=1S/C18H13Cl2NO3/c1-23-16-8-11(19)4-6-13(16)17-14-7-10(18(22)24-2)3-5-12(14)15(20)9-21-17/h3-9H,1-2H3
InChIKeyVNNQCYAZEAZERV-UHFFFAOYSA-N
MW362.21 g/mol
LogP5.00
Rot. Bonds3

About methyl 4-chloro-1-(4-chloro-2-methoxyphenyl)isoquinoline-7-carboxylate

methyl 4-chloro-1-(4-chloro-2-methoxyphenyl)isoquinoline-7-carboxylate (PubChem CID 67961998) has the molecular formula C18H13Cl2NO3 and a molecular weight of 362.21 g/mol. Its IUPAC name is methyl 4-chloro-1-(4-chloro-2-methoxyphenyl)isoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1-(4-chloro-2-methoxyphenyl)isoquinoline-7-carboxylate
PubChem CID67961998
Molecular FormulaC18H13Cl2NO3
Molecular Weight362.21 g/mol
Exact Mass361.03
IUPAC Namemethyl 4-chloro-1-(4-chloro-2-methoxyphenyl)isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(Cl)cnc(-c3ccc(Cl)cc3OC)c2c1
InChIInChI=1S/C18H13Cl2NO3/c1-23-16-8-11(19)4-6-13(16)17-14-7-10(18(22)24-2)3-5-12(14)15(20)9-21-17/h3-9H,1-2H3
InChIKeyVNNQCYAZEAZERV-UHFFFAOYSA-N
XLogP5.00
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.21
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate
CID 67961990
methyl 4-chloro-1-(2-chloro-4-methoxyphenyl)isoquinoline-7-carboxylate
CID 67961988
methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate
CID 67961581
1-(4-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
CID 67962015
1-(4-chloro-2-methoxyphenyl)-4-fluoro-N-prop-2-ynimidoylisoquinoline-7-carboxamide
CID 173475587
methyl 1-amino-4-chloroisoquinoline-6-carboxylate
CID 118660585
methyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate
CID 67961573
methyl 3-chloro-4-methylquinoline-6-carboxylate
CID 67961110
4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid
CID 53228447
methyl 5-amino-6-(2,4-dichlorophenyl)pyridine-3-carboxylate
CID 133087385
4-chloro-1-(2-chloro-4-methoxyphenyl)-N-(diaminomethylidene)isoquinoline-7-carboxamide
CID 67962012
methyl 3,4-dichloroquinoline-6-carboxylate
CID 67773511

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-1-(4-chloro-2-methoxyphenyl)isoquinoline-7-carboxylate?
The IUPAC name of methyl 4-chloro-1-(4-chloro-2-methoxyphenyl)isoquinoline-7-carboxylate (CID 67961998) is methyl 4-chloro-1-(4-chloro-2-methoxyphenyl)isoquinoline-7-carboxylate.
What is the SMILES notation for methyl 4-chloro-1-(4-chloro-2-methoxyphenyl)isoquinoline-7-carboxylate?
The canonical SMILES for methyl 4-chloro-1-(4-chloro-2-methoxyphenyl)isoquinoline-7-carboxylate is COC(=O)c1ccc2c(Cl)cnc(-c3ccc(Cl)cc3OC)c2c1.
What is the InChIKey of methyl 4-chloro-1-(4-chloro-2-methoxyphenyl)isoquinoline-7-carboxylate?
The InChIKey is VNNQCYAZEAZERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO3/c1-23-16-8-11(19)4-6-13(16)17-14-7-10(18(22)24-2)3-5-12(14)15(20)9-21-17/h3-9H,1-2H3.
What are the key properties of methyl 4-chloro-1-(4-chloro-2-methoxyphenyl)isoquinoline-7-carboxylate?
methyl 4-chloro-1-(4-chloro-2-methoxyphenyl)isoquinoline-7-carboxylate has a molecular weight of 362.21 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1-(4-chloro-2-methoxyphenyl)isoquinoline-7-carboxylate is sourced from PubChem (CID 67961998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).