2-[(3-fluoroanilino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C19H16FNO4 — CID 162648093

IUPAC2-[(3-fluoroanilino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C(Nc2cccc(F)c2)c2ccccc2)c1O
InChIInChI=1S/C19H16FNO4/c20-13-7-4-8-14(9-13)21-17(12-5-2-1-3-6-12)19-18(24)16(23)10-15(11-22)25-19/h1-10,17,21-22,24H,11H2
InChIKeyZCCQOQXABVTUEK-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.18
Rot. Bonds5

About 2-[(3-fluoroanilino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[(3-fluoroanilino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 162648093) has the molecular formula C19H16FNO4 and a molecular weight of 341.34 g/mol. Its IUPAC name is 2-[(3-fluoroanilino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[(3-fluoroanilino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID162648093
Molecular FormulaC19H16FNO4
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Name2-[(3-fluoroanilino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C(Nc2cccc(F)c2)c2ccccc2)c1O
InChIInChI=1S/C19H16FNO4/c20-13-7-4-8-14(9-13)21-17(12-5-2-1-3-6-12)19-18(24)16(23)10-15(11-22)25-19/h1-10,17,21-22,24H,11H2
InChIKeyZCCQOQXABVTUEK-UHFFFAOYSA-N
XLogP3.18
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(3-fluoroanilino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-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 2-[(3-fluoroanilino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[(3-fluoroanilino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 162648093) is 2-[(3-fluoroanilino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[(3-fluoroanilino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[(3-fluoroanilino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(C(Nc2cccc(F)c2)c2ccccc2)c1O.
What is the InChIKey of 2-[(3-fluoroanilino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is ZCCQOQXABVTUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO4/c20-13-7-4-8-14(9-13)21-17(12-5-2-1-3-6-12)19-18(24)16(23)10-15(11-22)25-19/h1-10,17,21-22,24H,11H2.
What are the key properties of 2-[(3-fluoroanilino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[(3-fluoroanilino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 341.34 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoroanilino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 162648093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).