3-hydroxy-2-[[N-(2-hydroxyethyl)-4-phenylanilino]methyl]pyran-4-one

C20H19NO4 — CID 135376243

IUPAC3-hydroxy-2-[[N-(2-hydroxyethyl)-4-phenylanilino]methyl]pyran-4-one
SMILESO=c1ccoc(CN(CCO)c2ccc(-c3ccccc3)cc2)c1O
InChIInChI=1S/C20H19NO4/c22-12-11-21(14-19-20(24)18(23)10-13-25-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-10,13,22,24H,11-12,14H2
InChIKeyNBISVBYBHDKKHS-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.01
Rot. Bonds6

About 3-hydroxy-2-[[N-(2-hydroxyethyl)-4-phenylanilino]methyl]pyran-4-one

3-hydroxy-2-[[N-(2-hydroxyethyl)-4-phenylanilino]methyl]pyran-4-one (PubChem CID 135376243) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-hydroxy-2-[[N-(2-hydroxyethyl)-4-phenylanilino]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[N-(2-hydroxyethyl)-4-phenylanilino]methyl]pyran-4-one
PubChem CID135376243
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name3-hydroxy-2-[[N-(2-hydroxyethyl)-4-phenylanilino]methyl]pyran-4-one
SMILESO=c1ccoc(CN(CCO)c2ccc(-c3ccccc3)cc2)c1O
InChIInChI=1S/C20H19NO4/c22-12-11-21(14-19-20(24)18(23)10-13-25-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-10,13,22,24H,11-12,14H2
InChIKeyNBISVBYBHDKKHS-UHFFFAOYSA-N
XLogP3.01
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[N-(2-hydroxyethyl)-4-phenylanilino]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[N-(2-hydroxyethyl)-4-phenylanilino]methyl]pyran-4-one (CID 135376243) is 3-hydroxy-2-[[N-(2-hydroxyethyl)-4-phenylanilino]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[N-(2-hydroxyethyl)-4-phenylanilino]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[N-(2-hydroxyethyl)-4-phenylanilino]methyl]pyran-4-one is O=c1ccoc(CN(CCO)c2ccc(-c3ccccc3)cc2)c1O.
What is the InChIKey of 3-hydroxy-2-[[N-(2-hydroxyethyl)-4-phenylanilino]methyl]pyran-4-one?
The InChIKey is NBISVBYBHDKKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c22-12-11-21(14-19-20(24)18(23)10-13-25-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-10,13,22,24H,11-12,14H2.
What are the key properties of 3-hydroxy-2-[[N-(2-hydroxyethyl)-4-phenylanilino]methyl]pyran-4-one?
3-hydroxy-2-[[N-(2-hydroxyethyl)-4-phenylanilino]methyl]pyran-4-one has a molecular weight of 337.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[N-(2-hydroxyethyl)-4-phenylanilino]methyl]pyran-4-one is sourced from PubChem (CID 135376243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).