2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid

C23H15ClN2O5 — CID 155532441

IUPAC2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid
SMILESO=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C23H15ClN2O5/c24-15-7-9-19(18(11-15)23(30)31)25-20(27)14-6-8-16-17(10-14)22(29)26(21(16)28)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,25,27)(H,30,31)
InChIKeyHQKXFUXLHREWPD-UHFFFAOYSA-N
MW434.84 g/mol
LogP4.09
Rot. Bonds5

About 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid

2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid (PubChem CID 155532441) has the molecular formula C23H15ClN2O5 and a molecular weight of 434.84 g/mol. Its IUPAC name is 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid
PubChem CID155532441
Molecular FormulaC23H15ClN2O5
Molecular Weight434.84 g/mol
Exact Mass434.07
IUPAC Name2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid
SMILESO=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C23H15ClN2O5/c24-15-7-9-19(18(11-15)23(30)31)25-20(27)14-6-8-16-17(10-14)22(29)26(21(16)28)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,25,27)(H,30,31)
InChIKeyHQKXFUXLHREWPD-UHFFFAOYSA-N
XLogP4.09
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.84
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_B(3)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1,3-dioxo-N-(2-pyrrolidin-1-ylphenyl)isoindole-5-carboxamide
CID 55360543
2-benzyl-N-[2-(cyclopropylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 34281206
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-hydroxybenzamide
CID 135358086
2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5221354
N-(4-chlorophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 8762375
4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 46866790
2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide
CID 146154199
2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9403087
4-chloro-2-[[2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 46868655
2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
CID 32604284
2-benzyl-1,3-dioxo-N-piperidin-1-ylisoindole-5-carboxamide
CID 9271763

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid (CID 155532441) is 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid is O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid?
The InChIKey is HQKXFUXLHREWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O5/c24-15-7-9-19(18(11-15)23(30)31)25-20(27)14-6-8-16-17(10-14)22(29)26(21(16)28)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,25,27)(H,30,31).
What are the key properties of 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid?
2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid has a molecular weight of 434.84 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid is sourced from PubChem (CID 155532441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).