methyl 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate

C24H16Cl2FNO3 — CID 69156617

IUPACmethyl 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)c(Cl)c2)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H16Cl2FNO3/c1-31-24(30)22-21(15-7-10-20(27)19(26)11-15)18-12-16(25)8-9-17(18)23(29)28(22)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyOMNLZEHKGSYJLN-UHFFFAOYSA-N
MW456.30 g/mol
LogP5.95
Rot. Bonds4

About methyl 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate

methyl 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate (PubChem CID 69156617) has the molecular formula C24H16Cl2FNO3 and a molecular weight of 456.30 g/mol. Its IUPAC name is methyl 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate
PubChem CID69156617
Molecular FormulaC24H16Cl2FNO3
Molecular Weight456.30 g/mol
Exact Mass455.05
IUPAC Namemethyl 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)c(Cl)c2)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H16Cl2FNO3/c1-31-24(30)22-21(15-7-10-20(27)19(26)11-15)18-12-16(25)8-9-17(18)23(29)28(22)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyOMNLZEHKGSYJLN-UHFFFAOYSA-N
XLogP5.95
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.30
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of methyl 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate (CID 69156617) is methyl 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate is COC(=O)c1c(-c2ccc(F)c(Cl)c2)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate?
The InChIKey is OMNLZEHKGSYJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2FNO3/c1-31-24(30)22-21(15-7-10-20(27)19(26)11-15)18-12-16(25)8-9-17(18)23(29)28(22)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3.
What are the key properties of methyl 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate?
methyl 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate has a molecular weight of 456.30 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 69156617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).