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

C21H21NO2 — CID 118146898

IUPAC6-ethyl-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one
SMILESCCc1cc(=O)c(C)c(CNc2ccc(-c3ccccc3)cc2)o1
InChIInChI=1S/C21H21NO2/c1-3-19-13-20(23)15(2)21(24-19)14-22-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-13,22H,3,14H2,1-2H3
InChIKeyABEHYUFWWNNEJV-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.79
Rot. Bonds5

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

6-ethyl-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one (PubChem CID 118146898) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 6-ethyl-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one.

Molecular Properties

Compound Name6-ethyl-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one
PubChem CID118146898
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name6-ethyl-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one
SMILESCCc1cc(=O)c(C)c(CNc2ccc(-c3ccccc3)cc2)o1
InChIInChI=1S/C21H21NO2/c1-3-19-13-20(23)15(2)21(24-19)14-22-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-13,22H,3,14H2,1-2H3
InChIKeyABEHYUFWWNNEJV-UHFFFAOYSA-N
XLogP4.79
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one?
The IUPAC name of 6-ethyl-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one (CID 118146898) is 6-ethyl-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one.
What is the SMILES notation for 6-ethyl-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one?
The canonical SMILES for 6-ethyl-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one is CCc1cc(=O)c(C)c(CNc2ccc(-c3ccccc3)cc2)o1.
What is the InChIKey of 6-ethyl-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one?
The InChIKey is ABEHYUFWWNNEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-3-19-13-20(23)15(2)21(24-19)14-22-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-13,22H,3,14H2,1-2H3.
What are the key properties of 6-ethyl-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one?
6-ethyl-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one has a molecular weight of 319.40 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one is sourced from PubChem (CID 118146898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).