2-[5-[2-(2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid

C31H16N2O9 — CID 3092313

IUPAC2-[5-[2-(2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid
SMILESO=C(c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)O)C2=O)c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)O)C2=O
InChIInChI=1S/C31H16N2O9/c34-25(15-9-11-17-21(13-15)28(37)32(26(17)35)23-7-3-1-5-19(23)30(39)40)16-10-12-18-22(14-16)29(38)33(27(18)36)24-8-4-2-6-20(24)31(41)42/h1-14H,(H,39,40)(H,41,42)
InChIKeyKQBXFXSFTTUBLR-UHFFFAOYSA-N
MW560.47 g/mol
LogP3.92
Rot. Bonds6

About 2-[5-[2-(2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid

2-[5-[2-(2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid (PubChem CID 3092313) has the molecular formula C31H16N2O9 and a molecular weight of 560.47 g/mol. Its IUPAC name is 2-[5-[2-(2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[2-(2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid
PubChem CID3092313
Molecular FormulaC31H16N2O9
Molecular Weight560.47 g/mol
Exact Mass560.09
IUPAC Name2-[5-[2-(2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid
SMILESO=C(c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)O)C2=O)c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)O)C2=O
InChIInChI=1S/C31H16N2O9/c34-25(15-9-11-17-21(13-15)28(37)32(26(17)35)23-7-3-1-5-19(23)30(39)40)16-10-12-18-22(14-16)29(38)33(27(18)36)24-8-4-2-6-20(24)31(41)42/h1-14H,(H,39,40)(H,41,42)
InChIKeyKQBXFXSFTTUBLR-UHFFFAOYSA-N
XLogP3.92
TPSA166.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid?
The IUPAC name of 2-[5-[2-(2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid (CID 3092313) is 2-[5-[2-(2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[2-(2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[2-(2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid is O=C(c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)O)C2=O)c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)O)C2=O.
What is the InChIKey of 2-[5-[2-(2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid?
The InChIKey is KQBXFXSFTTUBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16N2O9/c34-25(15-9-11-17-21(13-15)28(37)32(26(17)35)23-7-3-1-5-19(23)30(39)40)16-10-12-18-22(14-16)29(38)33(27(18)36)24-8-4-2-6-20(24)31(41)42/h1-14H,(H,39,40)(H,41,42).
What are the key properties of 2-[5-[2-(2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid?
2-[5-[2-(2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid has a molecular weight of 560.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid is sourced from PubChem (CID 3092313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).