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

C20H19NO3 — CID 123529536

IUPAC6-ethyl-3-hydroxy-2-[(4-phenylanilino)methyl]pyran-4-one
SMILESCCc1cc(=O)c(O)c(CNc2ccc(-c3ccccc3)cc2)o1
InChIInChI=1S/C20H19NO3/c1-2-17-12-18(22)20(23)19(24-17)13-21-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-12,21,23H,2,13H2,1H3
InChIKeyCTOXUFRSODEHLS-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.19
Rot. Bonds5

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

6-ethyl-3-hydroxy-2-[(4-phenylanilino)methyl]pyran-4-one (PubChem CID 123529536) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 6-ethyl-3-hydroxy-2-[(4-phenylanilino)methyl]pyran-4-one.

Molecular Properties

Compound Name6-ethyl-3-hydroxy-2-[(4-phenylanilino)methyl]pyran-4-one
PubChem CID123529536
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name6-ethyl-3-hydroxy-2-[(4-phenylanilino)methyl]pyran-4-one
SMILESCCc1cc(=O)c(O)c(CNc2ccc(-c3ccccc3)cc2)o1
InChIInChI=1S/C20H19NO3/c1-2-17-12-18(22)20(23)19(24-17)13-21-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-12,21,23H,2,13H2,1H3
InChIKeyCTOXUFRSODEHLS-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[Anilino-(4-propan-2-ylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 162656828
5-Hydroxy-2-methyl-1-(4-phenylphenyl)pyridin-4-one
CID 130424161
(Z)-2-methoxy-3-phenyl-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 56968196
2-{[(Biphenyl-4-ylmethyl)-amino]-methyl}-3-hydroxy-6-methyl-pyran-4-one
CID 44591880
2-(2-Aminoethyl)-5-hydroxy-1-(3-phenylphenyl)pyridin-4-one
CID 118736610
3-Hydroxy-6-methyl-2-[[4-(p-tolyl)piperazin-1-yl]methyl]pyran-4-one
CID 71591024
2-[[4-(2-Ethylphenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 71591126
3-Hydroxy-6-methylsulfonyl-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one
CID 178323079
5-hydroxy-4-oxo-N-(4-phenylphenyl)pyran-2-carboxamide
CID 11522397
Tert-butyl 2-(4-phenylanilino)acetate
CID 53637251
3-hydroxy-6-methyl-4-oxo-N-(4-phenylphenyl)pyran-2-carboxamide
CID 54724245
3-Hydroxy-2-methyl-1-(4-phenylphenyl)pyridin-4-one
CID 57513537

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-hydroxy-2-[(4-phenylanilino)methyl]pyran-4-one?
The IUPAC name of 6-ethyl-3-hydroxy-2-[(4-phenylanilino)methyl]pyran-4-one (CID 123529536) is 6-ethyl-3-hydroxy-2-[(4-phenylanilino)methyl]pyran-4-one.
What is the SMILES notation for 6-ethyl-3-hydroxy-2-[(4-phenylanilino)methyl]pyran-4-one?
The canonical SMILES for 6-ethyl-3-hydroxy-2-[(4-phenylanilino)methyl]pyran-4-one is CCc1cc(=O)c(O)c(CNc2ccc(-c3ccccc3)cc2)o1.
What is the InChIKey of 6-ethyl-3-hydroxy-2-[(4-phenylanilino)methyl]pyran-4-one?
The InChIKey is CTOXUFRSODEHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-2-17-12-18(22)20(23)19(24-17)13-21-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-12,21,23H,2,13H2,1H3.
What are the key properties of 6-ethyl-3-hydroxy-2-[(4-phenylanilino)methyl]pyran-4-one?
6-ethyl-3-hydroxy-2-[(4-phenylanilino)methyl]pyran-4-one has a molecular weight of 321.38 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-hydroxy-2-[(4-phenylanilino)methyl]pyran-4-one is sourced from PubChem (CID 123529536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).