4-(2-fluorophenyl)-3-(hydroxymethyl)isochromen-1-one

C16H11FO3 — CID 118131358

IUPAC4-(2-fluorophenyl)-3-(hydroxymethyl)isochromen-1-one
SMILESO=c1oc(CO)c(-c2ccccc2F)c2ccccc12
InChIInChI=1S/C16H11FO3/c17-13-8-4-3-7-12(13)15-10-5-1-2-6-11(10)16(19)20-14(15)9-18/h1-8,18H,9H2
InChIKeyLTGVIICOHQTTKR-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.09
Rot. Bonds2

About 4-(2-fluorophenyl)-3-(hydroxymethyl)isochromen-1-one

4-(2-fluorophenyl)-3-(hydroxymethyl)isochromen-1-one (PubChem CID 118131358) has the molecular formula C16H11FO3 and a molecular weight of 270.26 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-(hydroxymethyl)isochromen-1-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-(hydroxymethyl)isochromen-1-one
PubChem CID118131358
Molecular FormulaC16H11FO3
Molecular Weight270.26 g/mol
Exact Mass270.07
IUPAC Name4-(2-fluorophenyl)-3-(hydroxymethyl)isochromen-1-one
SMILESO=c1oc(CO)c(-c2ccccc2F)c2ccccc12
InChIInChI=1S/C16H11FO3/c17-13-8-4-3-7-12(13)15-10-5-1-2-6-11(10)16(19)20-14(15)9-18/h1-8,18H,9H2
InChIKeyLTGVIICOHQTTKR-UHFFFAOYSA-N
XLogP3.09
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2-fluorophenyl)-3-(hydroxymethyl)isochromen-1-one 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 4-(2-fluorophenyl)-3-(hydroxymethyl)isochromen-1-one?
The IUPAC name of 4-(2-fluorophenyl)-3-(hydroxymethyl)isochromen-1-one (CID 118131358) is 4-(2-fluorophenyl)-3-(hydroxymethyl)isochromen-1-one.
What is the SMILES notation for 4-(2-fluorophenyl)-3-(hydroxymethyl)isochromen-1-one?
The canonical SMILES for 4-(2-fluorophenyl)-3-(hydroxymethyl)isochromen-1-one is O=c1oc(CO)c(-c2ccccc2F)c2ccccc12.
What is the InChIKey of 4-(2-fluorophenyl)-3-(hydroxymethyl)isochromen-1-one?
The InChIKey is LTGVIICOHQTTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FO3/c17-13-8-4-3-7-12(13)15-10-5-1-2-6-11(10)16(19)20-14(15)9-18/h1-8,18H,9H2.
What are the key properties of 4-(2-fluorophenyl)-3-(hydroxymethyl)isochromen-1-one?
4-(2-fluorophenyl)-3-(hydroxymethyl)isochromen-1-one has a molecular weight of 270.26 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-(hydroxymethyl)isochromen-1-one is sourced from PubChem (CID 118131358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).