2-[4-[[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C31H18N2O8 — CID 5235268

IUPAC2-[4-[[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3)cc1)C2=O
InChIInChI=1S/C31H18N2O8/c34-26-22-11-5-18(30(38)39)14-24(22)28(36)32(26)20-7-1-16(2-8-20)13-17-3-9-21(10-4-17)33-27(35)23-12-6-19(31(40)41)15-25(23)29(33)37/h1-12,14-15H,13H2,(H,38,39)(H,40,41)
InChIKeyMVESHVVAHWLMIE-UHFFFAOYSA-N
MW546.49 g/mol
LogP4.28
Rot. Bonds6

About 2-[4-[[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-[[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 5235268) has the molecular formula C31H18N2O8 and a molecular weight of 546.49 g/mol. Its IUPAC name is 2-[4-[[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID5235268
Molecular FormulaC31H18N2O8
Molecular Weight546.49 g/mol
Exact Mass546.11
IUPAC Name2-[4-[[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3)cc1)C2=O
InChIInChI=1S/C31H18N2O8/c34-26-22-11-5-18(30(38)39)14-24(22)28(36)32(26)20-7-1-16(2-8-20)13-17-3-9-21(10-4-17)33-27(35)23-12-6-19(31(40)41)15-25(23)29(33)37/h1-12,14-15H,13H2,(H,38,39)(H,40,41)
InChIKeyMVESHVVAHWLMIE-UHFFFAOYSA-N
XLogP4.28
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[4-[[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 5235268) is 2-[4-[[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3)cc1)C2=O.
What is the InChIKey of 2-[4-[[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is MVESHVVAHWLMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N2O8/c34-26-22-11-5-18(30(38)39)14-24(22)28(36)32(26)20-7-1-16(2-8-20)13-17-3-9-21(10-4-17)33-27(35)23-12-6-19(31(40)41)15-25(23)29(33)37/h1-12,14-15H,13H2,(H,38,39)(H,40,41).
What are the key properties of 2-[4-[[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[4-[[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 546.49 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 5235268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).