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

C18H15NO5 — CID 709934

IUPAC2-[5-(3,4-dimethylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid
SMILESCc1ccc(Oc2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1C
InChIInChI=1S/C18H15NO5/c1-10-3-4-12(7-11(10)2)24-13-5-6-14-15(8-13)18(23)19(17(14)22)9-16(20)21/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyKSJWOEFWPVYIDD-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.78
Rot. Bonds4

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

2-[5-(3,4-dimethylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid (PubChem CID 709934) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3,4-dimethylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid
PubChem CID709934
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name2-[5-(3,4-dimethylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid
SMILESCc1ccc(Oc2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1C
InChIInChI=1S/C18H15NO5/c1-10-3-4-12(7-11(10)2)24-13-5-6-14-15(8-13)18(23)19(17(14)22)9-16(20)21/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyKSJWOEFWPVYIDD-UHFFFAOYSA-N
XLogP2.78
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.78
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-(3,4-dimethylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid?
The IUPAC name of 2-[5-(3,4-dimethylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid (CID 709934) is 2-[5-(3,4-dimethylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(3,4-dimethylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(3,4-dimethylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid is Cc1ccc(Oc2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1C.
What is the InChIKey of 2-[5-(3,4-dimethylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid?
The InChIKey is KSJWOEFWPVYIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-10-3-4-12(7-11(10)2)24-13-5-6-14-15(8-13)18(23)19(17(14)22)9-16(20)21/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 2-[5-(3,4-dimethylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid?
2-[5-(3,4-dimethylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid has a molecular weight of 325.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethylphenoxy)-1,3-dioxoisoindol-2-yl]acetic acid is sourced from PubChem (CID 709934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).