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

C35H20N2O13 — CID 2848150

IUPAC5-acetyloxy-2-[5-[2-(4-acetyloxy-2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid
SMILESCC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(OC(C)=O)cc4C(=O)O)C5=O)cc3C2=O)c(C(=O)O)c1
InChIInChI=1S/C35H20N2O13/c1-15(38)49-19-5-9-27(25(13-19)34(45)46)36-30(41)21-7-3-17(11-23(21)32(36)43)29(40)18-4-8-22-24(12-18)33(44)37(31(22)42)28-10-6-20(50-16(2)39)14-26(28)35(47)48/h3-14H,1-2H3,(H,45,46)(H,47,48)
InChIKeyNZZJZOMUSWCWIM-UHFFFAOYSA-N
MW676.55 g/mol
LogP3.77
Rot. Bonds8

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

5-acetyloxy-2-[5-[2-(4-acetyloxy-2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid (PubChem CID 2848150) has the molecular formula C35H20N2O13 and a molecular weight of 676.55 g/mol. Its IUPAC name is 5-acetyloxy-2-[5-[2-(4-acetyloxy-2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name5-acetyloxy-2-[5-[2-(4-acetyloxy-2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid
PubChem CID2848150
Molecular FormulaC35H20N2O13
Molecular Weight676.55 g/mol
Exact Mass676.10
IUPAC Name5-acetyloxy-2-[5-[2-(4-acetyloxy-2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid
SMILESCC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(OC(C)=O)cc4C(=O)O)C5=O)cc3C2=O)c(C(=O)O)c1
InChIInChI=1S/C35H20N2O13/c1-15(38)49-19-5-9-27(25(13-19)34(45)46)36-30(41)21-7-3-17(11-23(21)32(36)43)29(40)18-4-8-22-24(12-18)33(44)37(31(22)42)28-10-6-20(50-16(2)39)14-26(28)35(47)48/h3-14H,1-2H3,(H,45,46)(H,47,48)
InChIKeyNZZJZOMUSWCWIM-UHFFFAOYSA-N
XLogP3.77
TPSA219.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.55
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-2-[5-[2-(4-acetyloxy-2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid?
The IUPAC name of 5-acetyloxy-2-[5-[2-(4-acetyloxy-2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid (CID 2848150) is 5-acetyloxy-2-[5-[2-(4-acetyloxy-2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid.
What is the SMILES notation for 5-acetyloxy-2-[5-[2-(4-acetyloxy-2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid?
The canonical SMILES for 5-acetyloxy-2-[5-[2-(4-acetyloxy-2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid is CC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(OC(C)=O)cc4C(=O)O)C5=O)cc3C2=O)c(C(=O)O)c1.
What is the InChIKey of 5-acetyloxy-2-[5-[2-(4-acetyloxy-2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid?
The InChIKey is NZZJZOMUSWCWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N2O13/c1-15(38)49-19-5-9-27(25(13-19)34(45)46)36-30(41)21-7-3-17(11-23(21)32(36)43)29(40)18-4-8-22-24(12-18)33(44)37(31(22)42)28-10-6-20(50-16(2)39)14-26(28)35(47)48/h3-14H,1-2H3,(H,45,46)(H,47,48).
What are the key properties of 5-acetyloxy-2-[5-[2-(4-acetyloxy-2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid?
5-acetyloxy-2-[5-[2-(4-acetyloxy-2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid has a molecular weight of 676.55 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-2-[5-[2-(4-acetyloxy-2-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid is sourced from PubChem (CID 2848150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).