4-[[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxybenzoic acid

C26H22N2O6 — CID 108766487

IUPAC4-[[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxybenzoic acid
SMILESCCc1cccc(CC)c1N1C(=O)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3O)cc2C1=O
InChIInChI=1S/C26H22N2O6/c1-3-14-6-5-7-15(4-2)22(14)28-24(31)18-10-8-16(12-19(18)25(28)32)23(30)27-20-11-9-17(26(33)34)13-21(20)29/h5-13,29H,3-4H2,1-2H3,(H,27,30)(H,33,34)
InChIKeyYMYDYCBPJIKSHD-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.27
Rot. Bonds6

About 4-[[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxybenzoic acid

4-[[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxybenzoic acid (PubChem CID 108766487) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is 4-[[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxybenzoic acid
PubChem CID108766487
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name4-[[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxybenzoic acid
SMILESCCc1cccc(CC)c1N1C(=O)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3O)cc2C1=O
InChIInChI=1S/C26H22N2O6/c1-3-14-6-5-7-15(4-2)22(14)28-24(31)18-10-8-16(12-19(18)25(28)32)23(30)27-20-11-9-17(26(33)34)13-21(20)29/h5-13,29H,3-4H2,1-2H3,(H,27,30)(H,33,34)
InChIKeyYMYDYCBPJIKSHD-UHFFFAOYSA-N
XLogP4.27
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-diethylphenyl)-N-(2-methoxy-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 108767423
2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 139199918
N-(2-ethylphenyl)-2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1329424
(3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3844719
[3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1342600
N-(2-hydroxyphenyl)-2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1238748
3-hydroxy-4-[(3-methoxybenzoyl)amino]benzoic acid
CID 60827348
4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoic acid
CID 108744180
methyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate
CID 108754878
5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione
CID 13245428
2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 746439
4-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxybenzoic acid
CID 60827236

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxybenzoic acid?
The IUPAC name of 4-[[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxybenzoic acid (CID 108766487) is 4-[[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxybenzoic acid is CCc1cccc(CC)c1N1C(=O)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3O)cc2C1=O.
What is the InChIKey of 4-[[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxybenzoic acid?
The InChIKey is YMYDYCBPJIKSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-3-14-6-5-7-15(4-2)22(14)28-24(31)18-10-8-16(12-19(18)25(28)32)23(30)27-20-11-9-17(26(33)34)13-21(20)29/h5-13,29H,3-4H2,1-2H3,(H,27,30)(H,33,34).
What are the key properties of 4-[[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxybenzoic acid?
4-[[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxybenzoic acid has a molecular weight of 458.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxybenzoic acid is sourced from PubChem (CID 108766487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).