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

C24H16ClF2NO3 — CID 69157343

IUPACmethyl 2-benzyl-6-chloro-4-(2,4-difluorophenyl)-1-oxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2F)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H16ClF2NO3/c1-31-24(30)22-21(18-10-8-16(26)12-20(18)27)19-11-15(25)7-9-17(19)23(29)28(22)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyXSZXLFHKDSGIBW-UHFFFAOYSA-N
MW439.85 g/mol
LogP5.43
Rot. Bonds4

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

methyl 2-benzyl-6-chloro-4-(2,4-difluorophenyl)-1-oxoisoquinoline-3-carboxylate (PubChem CID 69157343) has the molecular formula C24H16ClF2NO3 and a molecular weight of 439.85 g/mol. Its IUPAC name is methyl 2-benzyl-6-chloro-4-(2,4-difluorophenyl)-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-6-chloro-4-(2,4-difluorophenyl)-1-oxoisoquinoline-3-carboxylate
PubChem CID69157343
Molecular FormulaC24H16ClF2NO3
Molecular Weight439.85 g/mol
Exact Mass439.08
IUPAC Namemethyl 2-benzyl-6-chloro-4-(2,4-difluorophenyl)-1-oxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2F)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H16ClF2NO3/c1-31-24(30)22-21(18-10-8-16(26)12-20(18)27)19-11-15(25)7-9-17(19)23(29)28(22)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyXSZXLFHKDSGIBW-UHFFFAOYSA-N
XLogP5.43
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.85
LogP ≤ 55.43
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-(2,4-difluorophenyl)-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of methyl 2-benzyl-6-chloro-4-(2,4-difluorophenyl)-1-oxoisoquinoline-3-carboxylate (CID 69157343) is methyl 2-benzyl-6-chloro-4-(2,4-difluorophenyl)-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-benzyl-6-chloro-4-(2,4-difluorophenyl)-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-benzyl-6-chloro-4-(2,4-difluorophenyl)-1-oxoisoquinoline-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2F)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-6-chloro-4-(2,4-difluorophenyl)-1-oxoisoquinoline-3-carboxylate?
The InChIKey is XSZXLFHKDSGIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF2NO3/c1-31-24(30)22-21(18-10-8-16(26)12-20(18)27)19-11-15(25)7-9-17(19)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-(2,4-difluorophenyl)-1-oxoisoquinoline-3-carboxylate?
methyl 2-benzyl-6-chloro-4-(2,4-difluorophenyl)-1-oxoisoquinoline-3-carboxylate has a molecular weight of 439.85 g/mol, XLogP of 5.43, 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-(2,4-difluorophenyl)-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 69157343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).