3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid

C22H16N2O6 — CID 2233154

IUPAC3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cccc1C(=O)O
InChIInChI=1S/C22H16N2O6/c1-12-15(22(28)29)5-2-6-18(12)23-19(25)13-7-8-16-17(10-13)21(27)24(20(16)26)11-14-4-3-9-30-14/h2-10H,11H2,1H3,(H,23,25)(H,28,29)
InChIKeyHPTDUCQJQYJKGK-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.33
Rot. Bonds5

About 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid

3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid (PubChem CID 2233154) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid
PubChem CID2233154
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cccc1C(=O)O
InChIInChI=1S/C22H16N2O6/c1-12-15(22(28)29)5-2-6-18(12)23-19(25)13-7-8-16-17(10-13)21(27)24(20(16)26)11-14-4-3-9-30-14/h2-10H,11H2,1H3,(H,23,25)(H,28,29)
InChIKeyHPTDUCQJQYJKGK-UHFFFAOYSA-N
XLogP3.33
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid (CID 2233154) is 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid is Cc1c(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cccc1C(=O)O.
What is the InChIKey of 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid?
The InChIKey is HPTDUCQJQYJKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c1-12-15(22(28)29)5-2-6-18(12)23-19(25)13-7-8-16-17(10-13)21(27)24(20(16)26)11-14-4-3-9-30-14/h2-10H,11H2,1H3,(H,23,25)(H,28,29).
What are the key properties of 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid?
3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid has a molecular weight of 404.38 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 2233154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).