4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid

C42H28N2O12 — CID 163576931

IUPAC4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)C(=O)N(c2ccc(N4C(=O)c5ccc(-c6ccc(C(=O)O)c(C(=O)OCC)c6)cc5C4=O)cc2)C3=O)ccc1C(=O)O
InChIInChI=1S/C42H28N2O12/c1-3-55-41(53)33-19-23(7-15-29(33)39(49)50)21-5-13-27-31(17-21)37(47)43(35(27)45)25-9-11-26(12-10-25)44-36(46)28-14-6-22(18-32(28)38(44)48)24-8-16-30(40(51)52)34(20-24)42(54)56-4-2/h5-20H,3-4H2,1-2H3,(H,49,50)(H,51,52)
InChIKeyGEHHGBAOGJSBMR-UHFFFAOYSA-N
MW752.69 g/mol
LogP6.37
Rot. Bonds10

About 4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid

4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid (PubChem CID 163576931) has the molecular formula C42H28N2O12 and a molecular weight of 752.69 g/mol. Its IUPAC name is 4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid
PubChem CID163576931
Molecular FormulaC42H28N2O12
Molecular Weight752.69 g/mol
Exact Mass752.16
IUPAC Name4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)C(=O)N(c2ccc(N4C(=O)c5ccc(-c6ccc(C(=O)O)c(C(=O)OCC)c6)cc5C4=O)cc2)C3=O)ccc1C(=O)O
InChIInChI=1S/C42H28N2O12/c1-3-55-41(53)33-19-23(7-15-29(33)39(49)50)21-5-13-27-31(17-21)37(47)43(35(27)45)25-9-11-26(12-10-25)44-36(46)28-14-6-22(18-32(28)38(44)48)24-8-16-30(40(51)52)34(20-24)42(54)56-4-2/h5-20H,3-4H2,1-2H3,(H,49,50)(H,51,52)
InChIKeyGEHHGBAOGJSBMR-UHFFFAOYSA-N
XLogP6.37
TPSA201.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.69
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid with MolForge

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Related Compounds

ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23907240
ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid
CID 164706225
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009909
(1-oxo-1-phenylpropan-2-yl) 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3143241
ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 17361192
4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
2-[4-[(E)-2-cyano-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 54707414
ethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate
CID 25058244

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid?
The IUPAC name of 4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid (CID 163576931) is 4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid?
The canonical SMILES for 4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid is CCOC(=O)c1cc(-c2ccc3c(c2)C(=O)N(c2ccc(N4C(=O)c5ccc(-c6ccc(C(=O)O)c(C(=O)OCC)c6)cc5C4=O)cc2)C3=O)ccc1C(=O)O.
What is the InChIKey of 4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid?
The InChIKey is GEHHGBAOGJSBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2O12/c1-3-55-41(53)33-19-23(7-15-29(33)39(49)50)21-5-13-27-31(17-21)37(47)43(35(27)45)25-9-11-26(12-10-25)44-36(46)28-14-6-22(18-32(28)38(44)48)24-8-16-30(40(51)52)34(20-24)42(54)56-4-2/h5-20H,3-4H2,1-2H3,(H,49,50)(H,51,52).
What are the key properties of 4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid?
4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid has a molecular weight of 752.69 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 163576931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).