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

C20H19NO2 — CID 118146897

IUPAC3,6-dimethyl-2-[(4-phenylanilino)methyl]pyran-4-one
SMILESCc1cc(=O)c(C)c(CNc2ccc(-c3ccccc3)cc2)o1
InChIInChI=1S/C20H19NO2/c1-14-12-19(22)15(2)20(23-14)13-21-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-12,21H,13H2,1-2H3
InChIKeyZSXHSDZVPLJKCH-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.54
Rot. Bonds4

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

3,6-dimethyl-2-[(4-phenylanilino)methyl]pyran-4-one (PubChem CID 118146897) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3,6-dimethyl-2-[(4-phenylanilino)methyl]pyran-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-[(4-phenylanilino)methyl]pyran-4-one
PubChem CID118146897
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name3,6-dimethyl-2-[(4-phenylanilino)methyl]pyran-4-one
SMILESCc1cc(=O)c(C)c(CNc2ccc(-c3ccccc3)cc2)o1
InChIInChI=1S/C20H19NO2/c1-14-12-19(22)15(2)20(23-14)13-21-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-12,21H,13H2,1-2H3
InChIKeyZSXHSDZVPLJKCH-UHFFFAOYSA-N
XLogP4.54
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-[4-(propan-2-yl)phenyl]prop-2-enamide
CID 6181572
(3e,5e)-3,5-Bis(4'-dimethylaminobenzylidene)-piperidin-4-one
CID 5387024
(Z)-2-methoxy-3-phenyl-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 56968196
(E)-3-(4-morpholin-4-ylphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 145972468
3-(3,3-Dimethylbutan-2-ylamino)-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione
CID 10807678
(E)-5-anilino-1-phenylpent-1-en-3-one
CID 12842177
Diethyl 2,2'-[methanediylbis(benzene-4,1-diylimino)]diacetate (non-preferred name)
CID 4215220
Diethyl 2,2'-[(1,1'-biphenyl)-4,4'-diylbis(azanediyl)]diacetate
CID 13153691
Ethyl 2-(4-phenylanilino)acetate
CID 13211812
ethyl (2S)-2-(4-phenylanilino)propanoate
CID 57300863
4,5-Bis(4-methylanilino)cyclohexa-3,5-diene-1,2-dione
CID 316034
2-Oxo-4-[4-(2-phenylethyl)anilino]butanoyl fluoride
CID 143238403

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[(4-phenylanilino)methyl]pyran-4-one?
The IUPAC name of 3,6-dimethyl-2-[(4-phenylanilino)methyl]pyran-4-one (CID 118146897) is 3,6-dimethyl-2-[(4-phenylanilino)methyl]pyran-4-one.
What is the SMILES notation for 3,6-dimethyl-2-[(4-phenylanilino)methyl]pyran-4-one?
The canonical SMILES for 3,6-dimethyl-2-[(4-phenylanilino)methyl]pyran-4-one is Cc1cc(=O)c(C)c(CNc2ccc(-c3ccccc3)cc2)o1.
What is the InChIKey of 3,6-dimethyl-2-[(4-phenylanilino)methyl]pyran-4-one?
The InChIKey is ZSXHSDZVPLJKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-14-12-19(22)15(2)20(23-14)13-21-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-12,21H,13H2,1-2H3.
What are the key properties of 3,6-dimethyl-2-[(4-phenylanilino)methyl]pyran-4-one?
3,6-dimethyl-2-[(4-phenylanilino)methyl]pyran-4-one has a molecular weight of 305.38 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[(4-phenylanilino)methyl]pyran-4-one is sourced from PubChem (CID 118146897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).