[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate

C16H15NO4 — CID 90709380

IUPAC[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1-n1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C16H15NO4/c1-10(18)21-14-9-5-4-8-13(14)17-15(19)11-6-2-3-7-12(11)16(17)20/h2-5,8-9,19-20H,6-7H2,1H3
InChIKeyRQEFIIVPFKQPGV-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.47
Rot. Bonds2

About [2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate

[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate (PubChem CID 90709380) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is [2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate
PubChem CID90709380
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1-n1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C16H15NO4/c1-10(18)21-14-9-5-4-8-13(14)17-15(19)11-6-2-3-7-12(11)16(17)20/h2-5,8-9,19-20H,6-7H2,1H3
InChIKeyRQEFIIVPFKQPGV-UHFFFAOYSA-N
XLogP2.47
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate 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-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate?
The IUPAC name of [2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate (CID 90709380) is [2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate.
What is the SMILES notation for [2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate?
The canonical SMILES for [2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate is CC(=O)Oc1ccccc1-n1c(O)c2c(c1O)CC=CC2.
What is the InChIKey of [2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate?
The InChIKey is RQEFIIVPFKQPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10(18)21-14-9-5-4-8-13(14)17-15(19)11-6-2-3-7-12(11)16(17)20/h2-5,8-9,19-20H,6-7H2,1H3.
What are the key properties of [2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate?
[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate has a molecular weight of 285.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)phenyl] acetate is sourced from PubChem (CID 90709380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).