2-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid

C17H13NO5 — CID 753410

IUPAC2-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid
SMILESCc1ccc(Oc2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1
InChIInChI=1S/C17H13NO5/c1-10-2-4-11(5-3-10)23-12-6-7-13-14(8-12)17(22)18(16(13)21)9-15(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyZPEBYGRZMWFEJS-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.47
Rot. Bonds4

About 2-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid

2-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid (PubChem CID 753410) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid
PubChem CID753410
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name2-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid
SMILESCc1ccc(Oc2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1
InChIInChI=1S/C17H13NO5/c1-10-2-4-11(5-3-10)23-12-6-7-13-14(8-12)17(22)18(16(13)21)9-15(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyZPEBYGRZMWFEJS-UHFFFAOYSA-N
XLogP2.47
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid?
The IUPAC name of 2-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid (CID 753410) is 2-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid is Cc1ccc(Oc2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1.
What is the InChIKey of 2-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid?
The InChIKey is ZPEBYGRZMWFEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-10-2-4-11(5-3-10)23-12-6-7-13-14(8-12)17(22)18(16(13)21)9-15(19)20/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 2-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid?
2-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid has a molecular weight of 311.29 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid is sourced from PubChem (CID 753410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).