3-[3-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one

C19H23NO3 — CID 158617006

IUPAC3-[3-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CCC(=O)c2ccc(C(C)(C)O)cc2)c(=O)[nH]1
InChIInChI=1S/C19H23NO3/c1-12-11-13(2)20-18(22)16(12)9-10-17(21)14-5-7-15(8-6-14)19(3,4)23/h5-8,11,23H,9-10H2,1-4H3,(H,20,22)
InChIKeyIJMXMOGGIWHAOV-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.03
Rot. Bonds5

About 3-[3-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one

3-[3-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 158617006) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[3-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID158617006
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-[3-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CCC(=O)c2ccc(C(C)(C)O)cc2)c(=O)[nH]1
InChIInChI=1S/C19H23NO3/c1-12-11-13(2)20-18(22)16(12)9-10-17(21)14-5-7-15(8-6-14)19(3,4)23/h5-8,11,23H,9-10H2,1-4H3,(H,20,22)
InChIKeyIJMXMOGGIWHAOV-UHFFFAOYSA-N
XLogP3.03
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-Methylidene-5-oxopyrrol-3-yl)benzoic acid
CID 155538346
6-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one
CID 73057455
7-fluoro-3-[4-(1-hydroxy-1-methyl-ethyl)-phenyl]-2H-isoquinolin-1-one
CID 73057456
8-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one
CID 73058040
5-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-isoquinolin-1-one
CID 73058317
N-[4-(2-fluorophenyl)-4-hydroxycyclohexa-1,5-dien-1-yl]benzamide
CID 118690967
3-(2-fluorobut-2-enylidene)-7-[4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethyl-4,5-dihydro-1H-azepin-2-one
CID 123676855
2-Fluoro-4-[2-oxo-2-[(1,3,4-trimethylcyclohex-3-en-1-yl)amino]ethyl]benzoic acid
CID 166284702
4-(3-methoxycarbonyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-4-yl)benzoic acid
CID 2811276
Methyl 4-(bis(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)benzoate
CID 54686418
4-[4-(Tert-butylcarbamoyl)benzoyl]benzoic acid
CID 10892724
4-[(1-Acetamidocyclohexyl)methyl]benzoic acid
CID 20063707

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[3-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one (CID 158617006) is 3-[3-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[3-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[3-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one is Cc1cc(C)c(CCC(=O)c2ccc(C(C)(C)O)cc2)c(=O)[nH]1.
What is the InChIKey of 3-[3-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is IJMXMOGGIWHAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-12-11-13(2)20-18(22)16(12)9-10-17(21)14-5-7-15(8-6-14)19(3,4)23/h5-8,11,23H,9-10H2,1-4H3,(H,20,22).
What are the key properties of 3-[3-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[3-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 313.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 158617006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).