5-(4-chloro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoic acid

C16H12ClNO4 — CID 170966642

IUPAC5-(4-chloro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(C(=O)N2Cc3cccc(Cl)c3C2)ccc1O
InChIInChI=1S/C16H12ClNO4/c17-13-3-1-2-10-7-18(8-12(10)13)15(20)9-4-5-14(19)11(6-9)16(21)22/h1-6,19H,7-8H2,(H,21,22)
InChIKeyXQHWSXTUDRTUHI-UHFFFAOYSA-N
MW317.73 g/mol
LogP2.90
Rot. Bonds2

About 5-(4-chloro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoic acid

5-(4-chloro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoic acid (PubChem CID 170966642) has the molecular formula C16H12ClNO4 and a molecular weight of 317.73 g/mol. Its IUPAC name is 5-(4-chloro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-(4-chloro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoic acid
PubChem CID170966642
Molecular FormulaC16H12ClNO4
Molecular Weight317.73 g/mol
Exact Mass317.05
IUPAC Name5-(4-chloro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(C(=O)N2Cc3cccc(Cl)c3C2)ccc1O
InChIInChI=1S/C16H12ClNO4/c17-13-3-1-2-10-7-18(8-12(10)13)15(20)9-4-5-14(19)11(6-9)16(21)22/h1-6,19H,7-8H2,(H,21,22)
InChIKeyXQHWSXTUDRTUHI-UHFFFAOYSA-N
XLogP2.90
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-5-(morpholine-4-carbonyl)benzoic acid
CID 123499675
(4-chloro-1,3-dihydroisoindol-2-yl)-[2-(1H-imidazol-2-yl)-4-pyridinyl]methanone
CID 136545133
(4-bromo-1,3-dihydroisoindol-2-yl)-(2-chlorophenyl)methanone
CID 172876012
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
(2-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110472967
(3,4-dichlorophenyl)-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone
CID 121191035
4-chloro-2-prop-1-en-2-yl-1,3-dihydroisoindole
CID 55275495
1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63006768
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-chloro-3-methylphenyl)methanone
CID 114523396
1,3-dihydroisoindol-2-yl-[4-hydroxy-3-(1-hydroxy-1-phenylethyl)phenyl]methanone
CID 171344383
2-chloro-5-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
CID 53228855
methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate
CID 155961213

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoic acid?
The IUPAC name of 5-(4-chloro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoic acid (CID 170966642) is 5-(4-chloro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoic acid.
What is the SMILES notation for 5-(4-chloro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoic acid?
The canonical SMILES for 5-(4-chloro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoic acid is O=C(O)c1cc(C(=O)N2Cc3cccc(Cl)c3C2)ccc1O.
What is the InChIKey of 5-(4-chloro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoic acid?
The InChIKey is XQHWSXTUDRTUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO4/c17-13-3-1-2-10-7-18(8-12(10)13)15(20)9-4-5-14(19)11(6-9)16(21)22/h1-6,19H,7-8H2,(H,21,22).
What are the key properties of 5-(4-chloro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoic acid?
5-(4-chloro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoic acid has a molecular weight of 317.73 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoic acid is sourced from PubChem (CID 170966642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).