4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid

C23H15ClN2O6 — CID 46866790

IUPAC4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1cccc(CO)c1)C2=O
InChIInChI=1S/C23H15ClN2O6/c24-14-5-7-17(23(31)32)19(10-14)25-20(28)13-4-6-16-18(9-13)22(30)26(21(16)29)15-3-1-2-12(8-15)11-27/h1-10,27H,11H2,(H,25,28)(H,31,32)
InChIKeyUGMVQIIKEHRJKR-UHFFFAOYSA-N
MW450.83 g/mol
LogP3.58
Rot. Bonds5

About 4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid

4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 46866790) has the molecular formula C23H15ClN2O6 and a molecular weight of 450.83 g/mol. Its IUPAC name is 4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID46866790
Molecular FormulaC23H15ClN2O6
Molecular Weight450.83 g/mol
Exact Mass450.06
IUPAC Name4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1cccc(CO)c1)C2=O
InChIInChI=1S/C23H15ClN2O6/c24-14-5-7-17(23(31)32)19(10-14)25-20(28)13-4-6-16-18(9-13)22(30)26(21(16)29)15-3-1-2-12(8-15)11-27/h1-10,27H,11H2,(H,25,28)(H,31,32)
InChIKeyUGMVQIIKEHRJKR-UHFFFAOYSA-N
XLogP3.58
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.83
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid
CID 2222743
4-chloro-2-[[2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 46868655
2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid
CID 155532441
dimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 4644405
4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate
CID 6959433
4-chloro-2-[(3,4-dichlorobenzoyl)amino]benzoic acid
CID 10382905
5-chloro-2-(3-ethylphenyl)isoindole-1,3-dione
CID 137446567
2-[3-(hydroxymethyl)phenyl]-5-methylisoindole-1,3-dione
CID 61207714
4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
CID 107727969
2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5221354
2-(3-chlorophenyl)-1,3-dioxo-N-(2-piperidin-1-ylethyl)isoindole-5-carboxamide
CID 69277588
2-[(3-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67343164

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 46866790) is 4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1cccc(CO)c1)C2=O.
What is the InChIKey of 4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is UGMVQIIKEHRJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O6/c24-14-5-7-17(23(31)32)19(10-14)25-20(28)13-4-6-16-18(9-13)22(30)26(21(16)29)15-3-1-2-12(8-15)11-27/h1-10,27H,11H2,(H,25,28)(H,31,32).
What are the key properties of 4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 450.83 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 46866790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).