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

C17H13NO5 — CID 16752639

IUPAC2-[2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(CCc1ccc(O)cc1)C2=O
InChIInChI=1S/C17H13NO5/c19-12-4-1-10(2-5-12)7-8-18-15(20)13-6-3-11(17(22)23)9-14(13)16(18)21/h1-6,9,19H,7-8H2,(H,22,23)
InChIKeyXPPOVKBMKFWWNU-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.93
Rot. Bonds4

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

2-[2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 16752639) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID16752639
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name2-[2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(CCc1ccc(O)cc1)C2=O
InChIInChI=1S/C17H13NO5/c19-12-4-1-10(2-5-12)7-8-18-15(20)13-6-3-11(17(22)23)9-14(13)16(18)21/h1-6,9,19H,7-8H2,(H,22,23)
InChIKeyXPPOVKBMKFWWNU-UHFFFAOYSA-N
XLogP1.93
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
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-[2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 16752639) is 2-[2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(CCc1ccc(O)cc1)C2=O.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is XPPOVKBMKFWWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c19-12-4-1-10(2-5-12)7-8-18-15(20)13-6-3-11(17(22)23)9-14(13)16(18)21/h1-6,9,19H,7-8H2,(H,22,23).
What are the key properties of 2-[2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 311.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 16752639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).