2-[[3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoyl]amino]-5-hydroxybenzoic acid

C23H16N2O6 — CID 17370705

IUPAC2-[[3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoyl]amino]-5-hydroxybenzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H16N2O6/c1-12-6-7-13(20(27)24-18-9-8-14(26)11-17(18)23(30)31)10-19(12)25-21(28)15-4-2-3-5-16(15)22(25)29/h2-11,26H,1H3,(H,24,27)(H,30,31)
InChIKeyPMTRTENAIDGMJL-UHFFFAOYSA-N
MW416.39 g/mol
LogP3.45
Rot. Bonds4

About 2-[[3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoyl]amino]-5-hydroxybenzoic acid

2-[[3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoyl]amino]-5-hydroxybenzoic acid (PubChem CID 17370705) has the molecular formula C23H16N2O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is 2-[[3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoyl]amino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoyl]amino]-5-hydroxybenzoic acid
PubChem CID17370705
Molecular FormulaC23H16N2O6
Molecular Weight416.39 g/mol
Exact Mass416.10
IUPAC Name2-[[3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoyl]amino]-5-hydroxybenzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H16N2O6/c1-12-6-7-13(20(27)24-18-9-8-14(26)11-17(18)23(30)31)10-19(12)25-21(28)15-4-2-3-5-16(15)22(25)29/h2-11,26H,1H3,(H,24,27)(H,30,31)
InChIKeyPMTRTENAIDGMJL-UHFFFAOYSA-N
XLogP3.45
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_F(2)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-N,4-dimethylbenzamide
CID 168516556
2-[(3-fluoro-4-methylbenzoyl)amino]-5-hydroxybenzoic acid
CID 61405723
N-(4-hydroxyphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1364800
2-(1,3-dioxoisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406083
3-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(2-methylpropyl)benzamide
CID 17359363
N-(3-chloro-4-methylphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 7900395
N-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 7961430
4-chloro-3-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)benzamide
CID 2226714
2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid
CID 921374
N-[(2-chlorophenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-methylbenzamide
CID 17362843
4-chloro-2-[[2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 46868655
N-(2,4-dichlorophenyl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26720485

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoyl]amino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[[3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoyl]amino]-5-hydroxybenzoic acid (CID 17370705) is 2-[[3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoyl]amino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[[3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoyl]amino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[[3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoyl]amino]-5-hydroxybenzoic acid is Cc1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoyl]amino]-5-hydroxybenzoic acid?
The InChIKey is PMTRTENAIDGMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O6/c1-12-6-7-13(20(27)24-18-9-8-14(26)11-17(18)23(30)31)10-19(12)25-21(28)15-4-2-3-5-16(15)22(25)29/h2-11,26H,1H3,(H,24,27)(H,30,31).
What are the key properties of 2-[[3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoyl]amino]-5-hydroxybenzoic acid?
2-[[3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoyl]amino]-5-hydroxybenzoic acid has a molecular weight of 416.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoyl]amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 17370705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).