4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione

C34H26N2O10 — CID 157428096

IUPAC4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione
SMILESC/C=C/c1ccc(N2C(=O)c3ccc(COO)cc3C2=O)cc1.O=C(O)c1ccc(N2C(=O)c3ccc(COO)cc3C2=O)cc1
InChIInChI=1S/C18H15NO4.C16H11NO6/c1-2-3-12-4-7-14(8-5-12)19-17(20)15-9-6-13(11-23-22)10-16(15)18(19)21;18-14-12-6-1-9(8-23-22)7-13(12)15(19)17(14)11-4-2-10(3-5-11)16(20)21/h2-10,22H,11H2,1H3;1-7,22H,8H2,(H,20,21)/b3-2+;
InChIKeyBQEVOZDTGRWOFP-SQQVDAMQSA-N
MW622.59 g/mol
LogP5.68
Rot. Bonds8

About 4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione

4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione (PubChem CID 157428096) has the molecular formula C34H26N2O10 and a molecular weight of 622.59 g/mol. Its IUPAC name is 4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione
PubChem CID157428096
Molecular FormulaC34H26N2O10
Molecular Weight622.59 g/mol
Exact Mass622.16
IUPAC Name4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione
SMILESC/C=C/c1ccc(N2C(=O)c3ccc(COO)cc3C2=O)cc1.O=C(O)c1ccc(N2C(=O)c3ccc(COO)cc3C2=O)cc1
InChIInChI=1S/C18H15NO4.C16H11NO6/c1-2-3-12-4-7-14(8-5-12)19-17(20)15-9-6-13(11-23-22)10-16(15)18(19)21;18-14-12-6-1-9(8-23-22)7-13(12)15(19)17(14)11-4-2-10(3-5-11)16(20)21/h2-10,22H,11H2,1H3;1-7,22H,8H2,(H,20,21)/b3-2+;
InChIKeyBQEVOZDTGRWOFP-SQQVDAMQSA-N
XLogP5.68
TPSA170.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.59
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 20667272
4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211700
4-[(Z)-prop-1-enyl]benzoic acid
CID 70130780
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid
CID 18411559
2-[4-[(E)-4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]but-1-en-3-ynyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 46495419
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1268917
4-[4-(hydroperoxymethyl)phenyl]benzoic acid
CID 23562064
2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 171396123
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
N,N-dimethylformamide;4-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 139070471

Frequently Asked Questions

What is the IUPAC name of 4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione (CID 157428096) is 4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione is C/C=C/c1ccc(N2C(=O)c3ccc(COO)cc3C2=O)cc1.O=C(O)c1ccc(N2C(=O)c3ccc(COO)cc3C2=O)cc1.
What is the InChIKey of 4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione?
The InChIKey is BQEVOZDTGRWOFP-SQQVDAMQSA-N. The full InChI is InChI=1S/C18H15NO4.C16H11NO6/c1-2-3-12-4-7-14(8-5-12)19-17(20)15-9-6-13(11-23-22)10-16(15)18(19)21;18-14-12-6-1-9(8-23-22)7-13(12)15(19)17(14)11-4-2-10(3-5-11)16(20)21/h2-10,22H,11H2,1H3;1-7,22H,8H2,(H,20,21)/b3-2+;.
What are the key properties of 4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione?
4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione has a molecular weight of 622.59 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 157428096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).