3-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)-4,4,6-trimethylpiperidin-2-one

C22H25NO4 — CID 175088593

IUPAC3-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)-4,4,6-trimethylpiperidin-2-one
SMILESCOc1ccc(N2C(=O)C(C(=O)c3ccccc3O)C(C)(C)CC2C)cc1
InChIInChI=1S/C22H25NO4/c1-14-13-22(2,3)19(20(25)17-7-5-6-8-18(17)24)21(26)23(14)15-9-11-16(27-4)12-10-15/h5-12,14,19,24H,13H2,1-4H3
InChIKeyWWLPIKKGMBHHND-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.05
Rot. Bonds4

About 3-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)-4,4,6-trimethylpiperidin-2-one

3-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)-4,4,6-trimethylpiperidin-2-one (PubChem CID 175088593) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)-4,4,6-trimethylpiperidin-2-one.

Molecular Properties

Compound Name3-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)-4,4,6-trimethylpiperidin-2-one
PubChem CID175088593
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name3-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)-4,4,6-trimethylpiperidin-2-one
SMILESCOc1ccc(N2C(=O)C(C(=O)c3ccccc3O)C(C)(C)CC2C)cc1
InChIInChI=1S/C22H25NO4/c1-14-13-22(2,3)19(20(25)17-7-5-6-8-18(17)24)21(26)23(14)15-9-11-16(27-4)12-10-15/h5-12,14,19,24H,13H2,1-4H3
InChIKeyWWLPIKKGMBHHND-UHFFFAOYSA-N
XLogP4.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid
CID 140843821
(1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
CID 46184062
2-hydroxy-N'-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 1213098
(3S,4S)-4-benzoyl-1-(4-methoxyphenyl)-3-prop-1-en-2-ylazetidin-2-one
CID 102241614
(3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 14084672
(4S)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 10354907
(3R,4R)-4-benzoyl-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101178816
(3R,4S)-4-hydroxy-1-(4-methoxyphenyl)-3,4-dimethylpyrrolidin-2-one
CID 101405678
2-[(2R,3R)-2-benzoyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]acetic acid
CID 67698706
(4S)-1-(4-methoxyphenyl)-4-methyl-3-methylideneazetidin-2-one
CID 10655761
(3R,4S)-1-(4-methoxyphenyl)-4-phenyl-3-prop-1-en-2-ylazetidin-2-one
CID 100945342
methyl (Z)-3-[(2R,3S)-1-(4-methoxyphenyl)-3-methyl-4-oxoazetidin-2-yl]prop-2-enoate
CID 23248228

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)-4,4,6-trimethylpiperidin-2-one?
The IUPAC name of 3-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)-4,4,6-trimethylpiperidin-2-one (CID 175088593) is 3-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)-4,4,6-trimethylpiperidin-2-one.
What is the SMILES notation for 3-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)-4,4,6-trimethylpiperidin-2-one?
The canonical SMILES for 3-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)-4,4,6-trimethylpiperidin-2-one is COc1ccc(N2C(=O)C(C(=O)c3ccccc3O)C(C)(C)CC2C)cc1.
What is the InChIKey of 3-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)-4,4,6-trimethylpiperidin-2-one?
The InChIKey is WWLPIKKGMBHHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-14-13-22(2,3)19(20(25)17-7-5-6-8-18(17)24)21(26)23(14)15-9-11-16(27-4)12-10-15/h5-12,14,19,24H,13H2,1-4H3.
What are the key properties of 3-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)-4,4,6-trimethylpiperidin-2-one?
3-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)-4,4,6-trimethylpiperidin-2-one has a molecular weight of 367.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxybenzoyl)-1-(4-methoxyphenyl)-4,4,6-trimethylpiperidin-2-one is sourced from PubChem (CID 175088593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).