5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid

C33H16N2O13 — CID 2832508

IUPAC5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cc(C(=O)O)cc(C(=O)O)c4)C5=O)cc3C2=O)c1
InChIInChI=1S/C33H16N2O13/c36-25(13-1-3-21-23(11-13)28(39)34(26(21)37)19-7-15(30(41)42)5-16(8-19)31(43)44)14-2-4-22-24(12-14)29(40)35(27(22)38)20-9-17(32(45)46)6-18(10-20)33(47)48/h1-12H,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyUFBWRVQEPXTXIJ-UHFFFAOYSA-N
MW648.49 g/mol
LogP3.31
Rot. Bonds8

About 5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid

5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 2832508) has the molecular formula C33H16N2O13 and a molecular weight of 648.49 g/mol. Its IUPAC name is 5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
PubChem CID2832508
Molecular FormulaC33H16N2O13
Molecular Weight648.49 g/mol
Exact Mass648.07
IUPAC Name5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cc(C(=O)O)cc(C(=O)O)c4)C5=O)cc3C2=O)c1
InChIInChI=1S/C33H16N2O13/c36-25(13-1-3-21-23(11-13)28(39)34(26(21)37)19-7-15(30(41)42)5-16(8-19)31(43)44)14-2-4-22-24(12-14)29(40)35(27(22)38)20-9-17(32(45)46)6-18(10-20)33(47)48/h1-12H,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyUFBWRVQEPXTXIJ-UHFFFAOYSA-N
XLogP3.31
TPSA241.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.49
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxo-2-phenylisoindole-5-carbonyl)phthalic acid
CID 57076792
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
CID 102076477
3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 3285684
5-benzoyl-2-(3-hydroxyphenyl)isoindole-1,3-dione
CID 761887
4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid
CID 18411559
4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid
CID 146507783
2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 171396123
4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211700
5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane
CID 158942524
2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 5214128
2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
CID 101082392

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid (CID 2832508) is 5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cc(C(=O)O)cc(C(=O)O)c4)C5=O)cc3C2=O)c1.
What is the InChIKey of 5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is UFBWRVQEPXTXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H16N2O13/c36-25(13-1-3-21-23(11-13)28(39)34(26(21)37)19-7-15(30(41)42)5-16(8-19)31(43)44)14-2-4-22-24(12-14)29(40)35(27(22)38)20-9-17(32(45)46)6-18(10-20)33(47)48/h1-12H,(H,41,42)(H,43,44)(H,45,46)(H,47,48).
What are the key properties of 5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid?
5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 648.49 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 2832508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).