4-[(5,7-dichloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid

C17H11Cl2NO3 — CID 110831546

IUPAC4-[(5,7-dichloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3c(Cl)cc(Cl)cc3c2=O)cc1
InChIInChI=1S/C17H11Cl2NO3/c18-12-7-14-13(15(19)8-12)5-6-20(16(14)21)9-10-1-3-11(4-2-10)17(22)23/h1-8H,9H2,(H,22,23)
InChIKeyNSJKZWHWKHVSAO-UHFFFAOYSA-N
MW348.19 g/mol
LogP4.05
Rot. Bonds3

About 4-[(5,7-dichloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid

4-[(5,7-dichloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid (PubChem CID 110831546) has the molecular formula C17H11Cl2NO3 and a molecular weight of 348.19 g/mol. Its IUPAC name is 4-[(5,7-dichloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5,7-dichloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
PubChem CID110831546
Molecular FormulaC17H11Cl2NO3
Molecular Weight348.19 g/mol
Exact Mass347.01
IUPAC Name4-[(5,7-dichloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3c(Cl)cc(Cl)cc3c2=O)cc1
InChIInChI=1S/C17H11Cl2NO3/c18-12-7-14-13(15(19)8-12)5-6-20(16(14)21)9-10-1-3-11(4-2-10)17(22)23/h1-8H,9H2,(H,22,23)
InChIKeyNSJKZWHWKHVSAO-UHFFFAOYSA-N
XLogP4.05
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
CID 93225210
5,7-dichloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one
CID 10040903
4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid
CID 118140132
4-[(3-cyano-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 107017483
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 83131010
5-[(4,6-dichloroindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 103427747
2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060646
4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6461452
4-[(4,6-dichloro-7-hydroxyindol-1-yl)methyl]-2-hydroxybenzoic acid
CID 86292470
4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 84570725

Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-dichloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(5,7-dichloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid (CID 110831546) is 4-[(5,7-dichloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(5,7-dichloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(5,7-dichloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2ccc3c(Cl)cc(Cl)cc3c2=O)cc1.
What is the InChIKey of 4-[(5,7-dichloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid?
The InChIKey is NSJKZWHWKHVSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO3/c18-12-7-14-13(15(19)8-12)5-6-20(16(14)21)9-10-1-3-11(4-2-10)17(22)23/h1-8H,9H2,(H,22,23).
What are the key properties of 4-[(5,7-dichloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid?
4-[(5,7-dichloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid has a molecular weight of 348.19 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-dichloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 110831546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).