6-(hydroxymethyl)-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one

C20H19NO3 — CID 118146914

IUPAC6-(hydroxymethyl)-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one
SMILESCc1c(CNc2ccc(-c3ccccc3)cc2)oc(CO)cc1=O
InChIInChI=1S/C20H19NO3/c1-14-19(23)11-18(13-22)24-20(14)12-21-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-11,21-22H,12-13H2,1H3
InChIKeyCHQZAXORHQNGKB-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.72
Rot. Bonds5

About 6-(hydroxymethyl)-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one

6-(hydroxymethyl)-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one (PubChem CID 118146914) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 6-(hydroxymethyl)-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one
PubChem CID118146914
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name6-(hydroxymethyl)-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one
SMILESCc1c(CNc2ccc(-c3ccccc3)cc2)oc(CO)cc1=O
InChIInChI=1S/C20H19NO3/c1-14-19(23)11-18(13-22)24-20(14)12-21-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-11,21-22H,12-13H2,1H3
InChIKeyCHQZAXORHQNGKB-UHFFFAOYSA-N
XLogP3.72
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one?
The IUPAC name of 6-(hydroxymethyl)-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one (CID 118146914) is 6-(hydroxymethyl)-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one.
What is the SMILES notation for 6-(hydroxymethyl)-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one?
The canonical SMILES for 6-(hydroxymethyl)-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one is Cc1c(CNc2ccc(-c3ccccc3)cc2)oc(CO)cc1=O.
What is the InChIKey of 6-(hydroxymethyl)-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one?
The InChIKey is CHQZAXORHQNGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-14-19(23)11-18(13-22)24-20(14)12-21-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-11,21-22H,12-13H2,1H3.
What are the key properties of 6-(hydroxymethyl)-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one?
6-(hydroxymethyl)-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one has a molecular weight of 321.38 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one is sourced from PubChem (CID 118146914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).