1,3-dioxo-2-(3-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid

C24H15NO7 — CID 1159330

IUPAC1,3-dioxo-2-(3-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)OCC(=O)c3ccccc3)c1)C2=O
InChIInChI=1S/C24H15NO7/c26-20(14-5-2-1-3-6-14)13-32-24(31)16-7-4-8-17(11-16)25-21(27)18-10-9-15(23(29)30)12-19(18)22(25)28/h1-12H,13H2,(H,29,30)
InChIKeyNHAUEYNKNMNYKQ-UHFFFAOYSA-N
MW429.38 g/mol
LogP3.23
Rot. Bonds6

About 1,3-dioxo-2-(3-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid

1,3-dioxo-2-(3-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid (PubChem CID 1159330) has the molecular formula C24H15NO7 and a molecular weight of 429.38 g/mol. Its IUPAC name is 1,3-dioxo-2-(3-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-(3-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid
PubChem CID1159330
Molecular FormulaC24H15NO7
Molecular Weight429.38 g/mol
Exact Mass429.08
IUPAC Name1,3-dioxo-2-(3-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)OCC(=O)c3ccccc3)c1)C2=O
InChIInChI=1S/C24H15NO7/c26-20(14-5-2-1-3-6-14)13-32-24(31)16-7-4-8-17(11-16)25-21(27)18-10-9-15(23(29)30)12-19(18)22(25)28/h1-12H,13H2,(H,29,30)
InChIKeyNHAUEYNKNMNYKQ-UHFFFAOYSA-N
XLogP3.23
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dioxo-2-{4-[(2-oxo-2-phenylethoxy)carbonyl]phenyl}isoindoline-5-carboxylic acid
CID 570285
2-(naphthalen-1-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 690727
2-(2,6-Dimethylphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 477697
ethyl 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-ethanoisoindol-2-yl)benzoate
CID 4664641
3-{[(1,3-dioxo-2-phenyl-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}benzoic acid
CID 1217275
2-(4-Anilinophenyl)-1,3-dioxo-5-isoindolinecarboxylic acid
CID 5214128
2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 1366285
1H-Isoindole-5-carboxylic acid, 2,2'-(methylenedi-4,1-phenylene)bis[2,3-dihydro-1,3-dioxo-
CID 5235268
2-[({2-[4-(ethoxycarbonyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl}carbonyl)amino]benzoic acid
CID 1230924
2-[4-(benzyloxy)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 1380683
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2448288
2-(3,4-dimethylphenyl)-2-oxoethyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate
CID 4195639

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(3-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-(3-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid (CID 1159330) is 1,3-dioxo-2-(3-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-(3-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-(3-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)OCC(=O)c3ccccc3)c1)C2=O.
What is the InChIKey of 1,3-dioxo-2-(3-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid?
The InChIKey is NHAUEYNKNMNYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15NO7/c26-20(14-5-2-1-3-6-14)13-32-24(31)16-7-4-8-17(11-16)25-21(27)18-10-9-15(23(29)30)12-19(18)22(25)28/h1-12H,13H2,(H,29,30).
What are the key properties of 1,3-dioxo-2-(3-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid?
1,3-dioxo-2-(3-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid has a molecular weight of 429.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(3-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid is sourced from PubChem (CID 1159330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).