methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate

C18H12ClF2NO2 — CID 67961581

IUPACmethyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(Cl)cnc(-c3c(C)ccc(F)c3F)c2c1
InChIInChI=1S/C18H12ClF2NO2/c1-9-3-6-14(20)16(21)15(9)17-12-7-10(18(23)24-2)4-5-11(12)13(19)8-22-17/h3-8H,1-2H3
InChIKeyQPTJXWQBYMMJGE-UHFFFAOYSA-N
MW347.75 g/mol
LogP4.93
Rot. Bonds2

About methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate

methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate (PubChem CID 67961581) has the molecular formula C18H12ClF2NO2 and a molecular weight of 347.75 g/mol. Its IUPAC name is methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate
PubChem CID67961581
Molecular FormulaC18H12ClF2NO2
Molecular Weight347.75 g/mol
Exact Mass347.05
IUPAC Namemethyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(Cl)cnc(-c3c(C)ccc(F)c3F)c2c1
InChIInChI=1S/C18H12ClF2NO2/c1-9-3-6-14(20)16(21)15(9)17-12-7-10(18(23)24-2)4-5-11(12)13(19)8-22-17/h3-8H,1-2H3
InChIKeyQPTJXWQBYMMJGE-UHFFFAOYSA-N
XLogP4.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-chloro-1-(4-chloro-2-methoxyphenyl)isoquinoline-7-carboxylate
CID 67961998
methyl 1-amino-4-chloroisoquinoline-6-carboxylate
CID 118660585
methyl 4-chloro-1-(2-chloro-4-methoxyphenyl)isoquinoline-7-carboxylate
CID 67961988
methyl 3-chloro-4-methylquinoline-6-carboxylate
CID 67961110
methyl 1-(4-chloro-2-methoxyphenyl)-4-fluoroisoquinoline-7-carboxylate
CID 67961990
methyl 8-(3-chloro-4-pyridinyl)-7-fluoronaphthalene-2-carboxylate
CID 58553441
ethyl 1,4-dichloroisoquinoline-7-carboxylate
CID 18698389
methyl 3,4-dichloroquinoline-6-carboxylate
CID 67773511
methyl 4-fluoro-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxylate
CID 67961573
methyl 4-chloro-7,8-dimethylnaphthalene-2-carboxylate
CID 90487780
methyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate
CID 67961184
4-chloro-1-(2-methylphenyl)isoquinoline-7-carboxylic acid
CID 67961359

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate?
The IUPAC name of methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate (CID 67961581) is methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate.
What is the SMILES notation for methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate?
The canonical SMILES for methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate is COC(=O)c1ccc2c(Cl)cnc(-c3c(C)ccc(F)c3F)c2c1.
What is the InChIKey of methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate?
The InChIKey is QPTJXWQBYMMJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2NO2/c1-9-3-6-14(20)16(21)15(9)17-12-7-10(18(23)24-2)4-5-11(12)13(19)8-22-17/h3-8H,1-2H3.
What are the key properties of methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate?
methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate has a molecular weight of 347.75 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate is sourced from PubChem (CID 67961581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).