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

C21H21NO3 — CID 118146995

IUPAC6-(hydroxymethyl)-3-methyl-2-[[4-(4-methylphenyl)anilino]methyl]pyran-4-one
SMILESCc1ccc(-c2ccc(NCc3oc(CO)cc(=O)c3C)cc2)cc1
InChIInChI=1S/C21H21NO3/c1-14-3-5-16(6-4-14)17-7-9-18(10-8-17)22-12-21-15(2)20(24)11-19(13-23)25-21/h3-11,22-23H,12-13H2,1-2H3
InChIKeyDXQRRONPZCUXQP-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.03
Rot. Bonds5

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

6-(hydroxymethyl)-3-methyl-2-[[4-(4-methylphenyl)anilino]methyl]pyran-4-one (PubChem CID 118146995) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 6-(hydroxymethyl)-3-methyl-2-[[4-(4-methylphenyl)anilino]methyl]pyran-4-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-3-methyl-2-[[4-(4-methylphenyl)anilino]methyl]pyran-4-one
PubChem CID118146995
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name6-(hydroxymethyl)-3-methyl-2-[[4-(4-methylphenyl)anilino]methyl]pyran-4-one
SMILESCc1ccc(-c2ccc(NCc3oc(CO)cc(=O)c3C)cc2)cc1
InChIInChI=1S/C21H21NO3/c1-14-3-5-16(6-4-14)17-7-9-18(10-8-17)22-12-21-15(2)20(24)11-19(13-23)25-21/h3-11,22-23H,12-13H2,1-2H3
InChIKeyDXQRRONPZCUXQP-UHFFFAOYSA-N
XLogP4.03
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.03
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-(4-methylphenyl)anilino]methyl]pyran-4-one?
The IUPAC name of 6-(hydroxymethyl)-3-methyl-2-[[4-(4-methylphenyl)anilino]methyl]pyran-4-one (CID 118146995) is 6-(hydroxymethyl)-3-methyl-2-[[4-(4-methylphenyl)anilino]methyl]pyran-4-one.
What is the SMILES notation for 6-(hydroxymethyl)-3-methyl-2-[[4-(4-methylphenyl)anilino]methyl]pyran-4-one?
The canonical SMILES for 6-(hydroxymethyl)-3-methyl-2-[[4-(4-methylphenyl)anilino]methyl]pyran-4-one is Cc1ccc(-c2ccc(NCc3oc(CO)cc(=O)c3C)cc2)cc1.
What is the InChIKey of 6-(hydroxymethyl)-3-methyl-2-[[4-(4-methylphenyl)anilino]methyl]pyran-4-one?
The InChIKey is DXQRRONPZCUXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14-3-5-16(6-4-14)17-7-9-18(10-8-17)22-12-21-15(2)20(24)11-19(13-23)25-21/h3-11,22-23H,12-13H2,1-2H3.
What are the key properties of 6-(hydroxymethyl)-3-methyl-2-[[4-(4-methylphenyl)anilino]methyl]pyran-4-one?
6-(hydroxymethyl)-3-methyl-2-[[4-(4-methylphenyl)anilino]methyl]pyran-4-one has a molecular weight of 335.40 g/mol, XLogP of 4.03, 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-(4-methylphenyl)anilino]methyl]pyran-4-one is sourced from PubChem (CID 118146995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).