3-[5-[2-(5-carboxy-2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-4-methylbenzoic acid

C33H20N2O9 — CID 2263291

IUPAC3-[5-[2-(5-carboxy-2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3cc(C(=O)O)ccc3C)C4=O)cc2C1=O
InChIInChI=1S/C33H20N2O9/c1-15-3-5-19(32(41)42)13-25(15)34-28(37)21-9-7-17(11-23(21)30(34)39)27(36)18-8-10-22-24(12-18)31(40)35(29(22)38)26-14-20(33(43)44)6-4-16(26)2/h3-14H,1-2H3,(H,41,42)(H,43,44)
InChIKeyKYMNZLDIKMRHLJ-UHFFFAOYSA-N
MW588.53 g/mol
LogP4.53
Rot. Bonds6

About 3-[5-[2-(5-carboxy-2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-4-methylbenzoic acid

3-[5-[2-(5-carboxy-2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-4-methylbenzoic acid (PubChem CID 2263291) has the molecular formula C33H20N2O9 and a molecular weight of 588.53 g/mol. Its IUPAC name is 3-[5-[2-(5-carboxy-2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[2-(5-carboxy-2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-4-methylbenzoic acid
PubChem CID2263291
Molecular FormulaC33H20N2O9
Molecular Weight588.53 g/mol
Exact Mass588.12
IUPAC Name3-[5-[2-(5-carboxy-2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3cc(C(=O)O)ccc3C)C4=O)cc2C1=O
InChIInChI=1S/C33H20N2O9/c1-15-3-5-19(32(41)42)13-25(15)34-28(37)21-9-7-17(11-23(21)30(34)39)27(36)18-8-10-22-24(12-18)31(40)35(29(22)38)26-14-20(33(43)44)6-4-16(26)2/h3-14H,1-2H3,(H,41,42)(H,43,44)
InChIKeyKYMNZLDIKMRHLJ-UHFFFAOYSA-N
XLogP4.53
TPSA166.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.53
LogP ≤ 54.53
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 3-[5-[2-(5-carboxy-2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[5-[2-(5-carboxy-2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-4-methylbenzoic acid (CID 2263291) is 3-[5-[2-(5-carboxy-2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[5-[2-(5-carboxy-2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[5-[2-(5-carboxy-2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3cc(C(=O)O)ccc3C)C4=O)cc2C1=O.
What is the InChIKey of 3-[5-[2-(5-carboxy-2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-4-methylbenzoic acid?
The InChIKey is KYMNZLDIKMRHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N2O9/c1-15-3-5-19(32(41)42)13-25(15)34-28(37)21-9-7-17(11-23(21)30(34)39)27(36)18-8-10-22-24(12-18)31(40)35(29(22)38)26-14-20(33(43)44)6-4-16(26)2/h3-14H,1-2H3,(H,41,42)(H,43,44).
What are the key properties of 3-[5-[2-(5-carboxy-2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-4-methylbenzoic acid?
3-[5-[2-(5-carboxy-2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-4-methylbenzoic acid has a molecular weight of 588.53 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(5-carboxy-2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-4-methylbenzoic acid is sourced from PubChem (CID 2263291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).