2-[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-hydroxyphenyl]acetic acid

C23H22N2O6 — CID 108764239

IUPAC2-[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(O)c(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1
InChIInChI=1S/C23H22N2O6/c26-19-9-6-13(11-20(27)28)10-18(19)24-21(29)14-7-8-16-17(12-14)23(31)25(22(16)30)15-4-2-1-3-5-15/h6-10,12,15,26H,1-5,11H2,(H,24,29)(H,27,28)
InChIKeyVLBMJVGGLQAFCF-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.20
Rot. Bonds5

About 2-[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-hydroxyphenyl]acetic acid

2-[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-hydroxyphenyl]acetic acid (PubChem CID 108764239) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-hydroxyphenyl]acetic acid
PubChem CID108764239
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name2-[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(O)c(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1
InChIInChI=1S/C23H22N2O6/c26-19-9-6-13(11-20(27)28)10-18(19)24-21(29)14-7-8-16-17(12-14)23(31)25(22(16)30)15-4-2-1-3-5-15/h6-10,12,15,26H,1-5,11H2,(H,24,29)(H,27,28)
InChIKeyVLBMJVGGLQAFCF-UHFFFAOYSA-N
XLogP3.20
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.20
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'}

Analyze 2-[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-hydroxyphenyl]acetic acid with MolForge

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Related Compounds

N-[4-(2-amino-2-oxoethyl)phenyl]-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide
CID 39280369
2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]acetic acid
CID 119171454
2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid
CID 108764240
2-cyclohexyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108540023
2-cyclohexyl-1,3-dioxo-N-[2-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide
CID 108925288
N-(4-cyanophenyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide
CID 26289841
2-cyclohexyl-N-(2-hydroxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 78855304
2-cyclohexyl-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 1369561
[4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930967
N-(1-amino-2-methylpropan-2-yl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide
CID 119522353
N-(2-amino-2-methylpropyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119627052
N-(5-bromo-2-pyridinyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide
CID 29260312

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-hydroxyphenyl]acetic acid (CID 108764239) is 2-[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-hydroxyphenyl]acetic acid is O=C(O)Cc1ccc(O)c(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1.
What is the InChIKey of 2-[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-hydroxyphenyl]acetic acid?
The InChIKey is VLBMJVGGLQAFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c26-19-9-6-13(11-20(27)28)10-18(19)24-21(29)14-7-8-16-17(12-14)23(31)25(22(16)30)15-4-2-1-3-5-15/h6-10,12,15,26H,1-5,11H2,(H,24,29)(H,27,28).
What are the key properties of 2-[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-hydroxyphenyl]acetic acid?
2-[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-hydroxyphenyl]acetic acid has a molecular weight of 422.44 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 108764239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).