2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)amino]-5-chlorobenzoic acid

C22H17ClN2O3 — CID 90153148

IUPAC2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)amino]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Nc1ccc2c(c1)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C22H17ClN2O3/c23-16-6-9-20(19(11-16)22(27)28)24-17-7-8-18-15(10-17)13-25(21(18)26)12-14-4-2-1-3-5-14/h1-11,24H,12-13H2,(H,27,28)
InChIKeyGROJKMFYWYJART-UHFFFAOYSA-N
MW392.84 g/mol
LogP4.94
Rot. Bonds5

About 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)amino]-5-chlorobenzoic acid

2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)amino]-5-chlorobenzoic acid (PubChem CID 90153148) has the molecular formula C22H17ClN2O3 and a molecular weight of 392.84 g/mol. Its IUPAC name is 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)amino]-5-chlorobenzoic acid
PubChem CID90153148
Molecular FormulaC22H17ClN2O3
Molecular Weight392.84 g/mol
Exact Mass392.09
IUPAC Name2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)amino]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Nc1ccc2c(c1)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C22H17ClN2O3/c23-16-6-9-20(19(11-16)22(27)28)24-17-7-8-18-15(10-17)13-25(21(18)26)12-14-4-2-1-3-5-14/h1-11,24H,12-13H2,(H,27,28)
InChIKeyGROJKMFYWYJART-UHFFFAOYSA-N
XLogP4.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-benzyl-1-oxo-3H-isoindol-5-yl)-4-(trifluoromethyl)benzamide
CID 58708248
N-(2-benzyl-1-oxo-3H-isoindol-5-yl)-2-cyclopentylacetamide
CID 58707585
2-[(1-benzylindazol-5-yl)amino]-5-chlorobenzoic acid
CID 90152676
2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one
CID 167300255
methyl 2-[(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-5-chlorobenzoate
CID 90153145
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769
2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid
CID 155532441
2,4-dichloro-N-(1-oxo-2-phenyl-3H-isoindol-5-yl)benzamide
CID 142925205
2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
CID 43625924
5-chloro-2-(4-methoxyanilino)benzoic acid
CID 13371480
5-chloro-2-(3-ethoxyanilino)benzoic acid
CID 63538185
(2-anilino-5-chlorophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 22330413

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)amino]-5-chlorobenzoic acid (CID 90153148) is 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)amino]-5-chlorobenzoic acid is O=C(O)c1cc(Cl)ccc1Nc1ccc2c(c1)CN(Cc1ccccc1)C2=O.
What is the InChIKey of 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)amino]-5-chlorobenzoic acid?
The InChIKey is GROJKMFYWYJART-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3/c23-16-6-9-20(19(11-16)22(27)28)24-17-7-8-18-15(10-17)13-25(21(18)26)12-14-4-2-1-3-5-14/h1-11,24H,12-13H2,(H,27,28).
What are the key properties of 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)amino]-5-chlorobenzoic acid?
2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)amino]-5-chlorobenzoic acid has a molecular weight of 392.84 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)amino]-5-chlorobenzoic acid is sourced from PubChem (CID 90153148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).