2,3-dimethyl-4-[4-(5-methyl-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]-4-oxobutanoic acid

C21H19NO9S — CID 170532154

IUPAC2,3-dimethyl-4-[4-(5-methyl-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]-4-oxobutanoic acid
SMILESCc1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccc(OC(=O)C(C)C(C)C(=O)O)cc1)C2=O
InChIInChI=1S/C21H19NO9S/c1-11-4-9-16-17(10-11)19(24)22(18(16)23)31-32(28,29)15-7-5-14(6-8-15)30-21(27)13(3)12(2)20(25)26/h4-10,12-13H,1-3H3,(H,25,26)
InChIKeyKIXLWMYCCDCQMA-UHFFFAOYSA-N
MW461.45 g/mol
LogP2.17
Rot. Bonds7

About 2,3-dimethyl-4-[4-(5-methyl-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]-4-oxobutanoic acid

2,3-dimethyl-4-[4-(5-methyl-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]-4-oxobutanoic acid (PubChem CID 170532154) has the molecular formula C21H19NO9S and a molecular weight of 461.45 g/mol. Its IUPAC name is 2,3-dimethyl-4-[4-(5-methyl-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[4-(5-methyl-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]-4-oxobutanoic acid
PubChem CID170532154
Molecular FormulaC21H19NO9S
Molecular Weight461.45 g/mol
Exact Mass461.08
IUPAC Name2,3-dimethyl-4-[4-(5-methyl-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]-4-oxobutanoic acid
SMILESCc1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccc(OC(=O)C(C)C(C)C(=O)O)cc1)C2=O
InChIInChI=1S/C21H19NO9S/c1-11-4-9-16-17(10-11)19(24)22(18(16)23)31-32(28,29)15-7-5-14(6-8-15)30-21(27)13(3)12(2)20(25)26/h4-10,12-13H,1-3H3,(H,25,26)
InChIKeyKIXLWMYCCDCQMA-UHFFFAOYSA-N
XLogP2.17
TPSA144.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2,3-dimethyl-4-[4-(5-methyl-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]-4-oxobutanoic acid?
The IUPAC name of 2,3-dimethyl-4-[4-(5-methyl-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]-4-oxobutanoic acid (CID 170532154) is 2,3-dimethyl-4-[4-(5-methyl-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[4-(5-methyl-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]-4-oxobutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-[4-(5-methyl-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]-4-oxobutanoic acid is Cc1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccc(OC(=O)C(C)C(C)C(=O)O)cc1)C2=O.
What is the InChIKey of 2,3-dimethyl-4-[4-(5-methyl-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]-4-oxobutanoic acid?
The InChIKey is KIXLWMYCCDCQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO9S/c1-11-4-9-16-17(10-11)19(24)22(18(16)23)31-32(28,29)15-7-5-14(6-8-15)30-21(27)13(3)12(2)20(25)26/h4-10,12-13H,1-3H3,(H,25,26).
What are the key properties of 2,3-dimethyl-4-[4-(5-methyl-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]-4-oxobutanoic acid?
2,3-dimethyl-4-[4-(5-methyl-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]-4-oxobutanoic acid has a molecular weight of 461.45 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[4-(5-methyl-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 170532154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).