methyl 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate

C21H15ClF3NO8S — CID 86599562

IUPACmethyl 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1ccc(Cn2c(C(=O)OC)c(OS(=O)(=O)C(F)(F)F)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C21H15ClF3NO8S/c1-32-19(28)12-5-3-11(4-6-12)10-26-16(20(29)33-2)17(34-35(30,31)21(23,24)25)15-9-13(22)7-8-14(15)18(26)27/h3-9H,10H2,1-2H3
InChIKeyDVNLDUWMRKCXLO-UHFFFAOYSA-N
MW533.86 g/mol
LogP3.50
Rot. Bonds6

About methyl 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate

methyl 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate (PubChem CID 86599562) has the molecular formula C21H15ClF3NO8S and a molecular weight of 533.86 g/mol. Its IUPAC name is methyl 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
PubChem CID86599562
Molecular FormulaC21H15ClF3NO8S
Molecular Weight533.86 g/mol
Exact Mass533.02
IUPAC Namemethyl 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1ccc(Cn2c(C(=O)OC)c(OS(=O)(=O)C(F)(F)F)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C21H15ClF3NO8S/c1-32-19(28)12-5-3-11(4-6-12)10-26-16(20(29)33-2)17(34-35(30,31)21(23,24)25)15-9-13(22)7-8-14(15)18(26)27/h3-9H,10H2,1-2H3
InChIKeyDVNLDUWMRKCXLO-UHFFFAOYSA-N
XLogP3.50
TPSA117.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.86
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The IUPAC name of methyl 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate (CID 86599562) is methyl 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate is COC(=O)c1ccc(Cn2c(C(=O)OC)c(OS(=O)(=O)C(F)(F)F)c3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of methyl 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The InChIKey is DVNLDUWMRKCXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO8S/c1-32-19(28)12-5-3-11(4-6-12)10-26-16(20(29)33-2)17(34-35(30,31)21(23,24)25)15-9-13(22)7-8-14(15)18(26)27/h3-9H,10H2,1-2H3.
What are the key properties of methyl 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
methyl 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate has a molecular weight of 533.86 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate is sourced from PubChem (CID 86599562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).