4-[[5-[2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]methyl]benzoic acid

C33H20N2O9 — CID 2263603

IUPAC4-[[5-[2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(Cc4ccc(C(=O)O)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C33H20N2O9/c36-27(21-9-11-23-25(13-21)30(39)34(28(23)37)15-17-1-5-19(6-2-17)32(41)42)22-10-12-24-26(14-22)31(40)35(29(24)38)16-18-3-7-20(8-4-18)33(43)44/h1-14H,15-16H2,(H,41,42)(H,43,44)
InChIKeyBYEKFMSLISYOPN-UHFFFAOYSA-N
MW588.53 g/mol
LogP3.91
Rot. Bonds8

About 4-[[5-[2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]methyl]benzoic acid

4-[[5-[2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]methyl]benzoic acid (PubChem CID 2263603) has the molecular formula C33H20N2O9 and a molecular weight of 588.53 g/mol. Its IUPAC name is 4-[[5-[2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]methyl]benzoic acid
PubChem CID2263603
Molecular FormulaC33H20N2O9
Molecular Weight588.53 g/mol
Exact Mass588.12
IUPAC Name4-[[5-[2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(Cc4ccc(C(=O)O)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C33H20N2O9/c36-27(21-9-11-23-25(13-21)30(39)34(28(23)37)15-17-1-5-19(6-2-17)32(41)42)22-10-12-24-26(14-22)31(40)35(29(24)38)16-18-3-7-20(8-4-18)33(43)44/h1-14H,15-16H2,(H,41,42)(H,43,44)
InChIKeyBYEKFMSLISYOPN-UHFFFAOYSA-N
XLogP3.91
TPSA166.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.53
LogP ≤ 53.91
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 4-[[5-[2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]methyl]benzoic acid (CID 2263603) is 4-[[5-[2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(Cc4ccc(C(=O)O)cc4)C5=O)cc3C2=O)cc1.
What is the InChIKey of 4-[[5-[2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]methyl]benzoic acid?
The InChIKey is BYEKFMSLISYOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N2O9/c36-27(21-9-11-23-25(13-21)30(39)34(28(23)37)15-17-1-5-19(6-2-17)32(41)42)22-10-12-24-26(14-22)31(40)35(29(24)38)16-18-3-7-20(8-4-18)33(43)44/h1-14H,15-16H2,(H,41,42)(H,43,44).
What are the key properties of 4-[[5-[2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]methyl]benzoic acid?
4-[[5-[2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]methyl]benzoic acid has a molecular weight of 588.53 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 2263603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).