2-[4-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]acetic acid

C22H16N2O6 — CID 1026335

IUPAC2-[4-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1
InChIInChI=1S/C22H16N2O6/c25-19(26)10-13-3-6-15(7-4-13)23-20(27)14-5-8-17-18(11-14)22(29)24(21(17)28)12-16-2-1-9-30-16/h1-9,11H,10,12H2,(H,23,27)(H,25,26)
InChIKeyOVELIIDAMMVYET-UHFFFAOYSA-N
MW404.38 g/mol
LogP2.96
Rot. Bonds6

About 2-[4-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]acetic acid

2-[4-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]acetic acid (PubChem CID 1026335) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is 2-[4-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]acetic acid
PubChem CID1026335
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name2-[4-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1
InChIInChI=1S/C22H16N2O6/c25-19(26)10-13-3-6-15(7-4-13)23-20(27)14-5-8-17-18(11-14)22(29)24(21(17)28)12-16-2-1-9-30-16/h1-9,11H,10,12H2,(H,23,27)(H,25,26)
InChIKeyOVELIIDAMMVYET-UHFFFAOYSA-N
XLogP2.96
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.96
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 2-[4-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]acetic acid (CID 1026335) is 2-[4-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1.
What is the InChIKey of 2-[4-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]acetic acid?
The InChIKey is OVELIIDAMMVYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c25-19(26)10-13-3-6-15(7-4-13)23-20(27)14-5-8-17-18(11-14)22(29)24(21(17)28)12-16-2-1-9-30-16/h1-9,11H,10,12H2,(H,23,27)(H,25,26).
What are the key properties of 2-[4-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]acetic acid?
2-[4-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]acetic acid has a molecular weight of 404.38 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 1026335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).