2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid

C24H18ClNO4 — CID 23060895

IUPAC2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid
SMILESO=C(O)c1c(-c2cccc(CO)c2)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H18ClNO4/c25-18-9-10-19-20(12-18)21(17-8-4-7-16(11-17)14-27)22(24(29)30)26(23(19)28)13-15-5-2-1-3-6-15/h1-12,27H,13-14H2,(H,29,30)
InChIKeySDYFMPHIDBENCN-UHFFFAOYSA-N
MW419.86 g/mol
LogP4.56
Rot. Bonds5

About 2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid

2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid (PubChem CID 23060895) has the molecular formula C24H18ClNO4 and a molecular weight of 419.86 g/mol. Its IUPAC name is 2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid
PubChem CID23060895
Molecular FormulaC24H18ClNO4
Molecular Weight419.86 g/mol
Exact Mass419.09
IUPAC Name2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid
SMILESO=C(O)c1c(-c2cccc(CO)c2)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H18ClNO4/c25-18-9-10-19-20(12-18)21(17-8-4-7-16(11-17)14-27)22(24(29)30)26(23(19)28)13-15-5-2-1-3-6-15/h1-12,27H,13-14H2,(H,29,30)
InChIKeySDYFMPHIDBENCN-UHFFFAOYSA-N
XLogP4.56
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid
CID 23060617
2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060646
2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060628
methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate
CID 69156801
2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060606
3-acetyl-6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]-4-phenylisoquinolin-1-one
CID 23060581
methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 69157131
2-[(4-acetamidophenyl)methyl]-6-bromo-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060973
6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060878
6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060870
6-bromo-2-[[4-(methanesulfonamido)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060549
5-benzyl-2-chloro-9-fluorophenanthridin-6-one
CID 134974780

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid?
The IUPAC name of 2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid (CID 23060895) is 2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid?
The canonical SMILES for 2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid is O=C(O)c1c(-c2cccc(CO)c2)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid?
The InChIKey is SDYFMPHIDBENCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO4/c25-18-9-10-19-20(12-18)21(17-8-4-7-16(11-17)14-27)22(24(29)30)26(23(19)28)13-15-5-2-1-3-6-15/h1-12,27H,13-14H2,(H,29,30).
What are the key properties of 2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid?
2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid has a molecular weight of 419.86 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).