2-[5-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]acetic acid

C20H12N2O9 — CID 3147210

IUPAC2-[5-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(CC(=O)O)C4=O)cc2C1=O
InChIInChI=1S/C20H12N2O9/c23-15(24)7-21-17(27)11-3-1-9(5-13(11)19(21)29)31-10-2-4-12-14(6-10)20(30)22(18(12)28)8-16(25)26/h1-6H,7-8H2,(H,23,24)(H,25,26)
InChIKeyHTRFNLCSUCEDIL-UHFFFAOYSA-N
MW424.32 g/mol
LogP0.84
Rot. Bonds6

About 2-[5-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]acetic acid

2-[5-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]acetic acid (PubChem CID 3147210) has the molecular formula C20H12N2O9 and a molecular weight of 424.32 g/mol. Its IUPAC name is 2-[5-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]acetic acid
PubChem CID3147210
Molecular FormulaC20H12N2O9
Molecular Weight424.32 g/mol
Exact Mass424.05
IUPAC Name2-[5-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(CC(=O)O)C4=O)cc2C1=O
InChIInChI=1S/C20H12N2O9/c23-15(24)7-21-17(27)11-3-1-9(5-13(11)19(21)29)31-10-2-4-12-14(6-10)20(30)22(18(12)28)8-16(25)26/h1-6H,7-8H2,(H,23,24)(H,25,26)
InChIKeyHTRFNLCSUCEDIL-UHFFFAOYSA-N
XLogP0.84
TPSA158.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 50.84
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 2-[5-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]acetic acid (CID 3147210) is 2-[5-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]acetic acid is O=C(O)CN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(CC(=O)O)C4=O)cc2C1=O.
What is the InChIKey of 2-[5-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]acetic acid?
The InChIKey is HTRFNLCSUCEDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O9/c23-15(24)7-21-17(27)11-3-1-9(5-13(11)19(21)29)31-10-2-4-12-14(6-10)20(30)22(18(12)28)8-16(25)26/h1-6H,7-8H2,(H,23,24)(H,25,26).
What are the key properties of 2-[5-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]acetic acid?
2-[5-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]acetic acid has a molecular weight of 424.32 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]acetic acid is sourced from PubChem (CID 3147210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).