2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid

C18H13NO7 — CID 3239413

IUPAC2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(C(Cc1ccc(O)cc1)C(=O)O)C2=O
InChIInChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)
InChIKeyQISJEFYTLZTWIQ-UHFFFAOYSA-N
MW355.30 g/mol
LogP1.38
Rot. Bonds5

About 2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 3239413) has the molecular formula C18H13NO7 and a molecular weight of 355.30 g/mol. Its IUPAC name is 2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID3239413
Molecular FormulaC18H13NO7
Molecular Weight355.30 g/mol
Exact Mass355.07
IUPAC Name2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(C(Cc1ccc(O)cc1)C(=O)O)C2=O
InChIInChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)
InChIKeyQISJEFYTLZTWIQ-UHFFFAOYSA-N
XLogP1.38
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 3239413) is 2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(C(Cc1ccc(O)cc1)C(=O)O)C2=O.
What is the InChIKey of 2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is QISJEFYTLZTWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26).
What are the key properties of 2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 355.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 3239413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).