2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid

C23H16N2O6 — CID 108764240

IUPAC2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(O)c(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C23H16N2O6/c26-19-10-5-13(12-20(27)28)11-18(19)24-21(29)14-6-8-15(9-7-14)25-22(30)16-3-1-2-4-17(16)23(25)31/h1-11,26H,12H2,(H,24,29)(H,27,28)
InChIKeyXVWRKYNUKDQALY-UHFFFAOYSA-N
MW416.39 g/mol
LogP3.07
Rot. Bonds5

About 2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid

2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid (PubChem CID 108764240) has the molecular formula C23H16N2O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is 2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid
PubChem CID108764240
Molecular FormulaC23H16N2O6
Molecular Weight416.39 g/mol
Exact Mass416.10
IUPAC Name2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(O)c(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C23H16N2O6/c26-19-10-5-13(12-20(27)28)11-18(19)24-21(29)14-6-8-15(9-7-14)25-22(30)16-3-1-2-4-17(16)23(25)31/h1-11,26H,12H2,(H,24,29)(H,27,28)
InChIKeyXVWRKYNUKDQALY-UHFFFAOYSA-N
XLogP3.07
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.07
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-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-hydroxyphenyl]acetic acid
CID 108764244
2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108741692
2-[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-hydroxyphenyl]acetic acid
CID 108764239
4-(1,3-dioxoisoindol-2-yl)-N-(4-ethylphenyl)benzamide
CID 1188829
N-[4-(cyanomethyl)phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 9260093
4-(1,3-dioxoisoindol-2-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 1188867
3-(3-benzamido-4-hydroxyphenyl)propanoic acid
CID 58017754
N-(4-chloro-2-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1189042
2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid
CID 108741644
4-(1,3-dioxoisoindol-2-yl)-N-ethylbenzamide
CID 17234242
4-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)benzamide
CID 1068099
4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzamide
CID 1162393

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid (CID 108764240) is 2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid is O=C(O)Cc1ccc(O)c(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1.
What is the InChIKey of 2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid?
The InChIKey is XVWRKYNUKDQALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O6/c26-19-10-5-13(12-20(27)28)11-18(19)24-21(29)14-6-8-15(9-7-14)25-22(30)16-3-1-2-4-17(16)23(25)31/h1-11,26H,12H2,(H,24,29)(H,27,28).
What are the key properties of 2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid?
2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid has a molecular weight of 416.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 108764240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).