(2R)-1-(4-chlorobutyl)-2-(3,4-dimethoxyphenyl)-2,3-dihydropyridin-4-one

C17H22ClNO3 — CID 24750850

IUPAC(2R)-1-(4-chlorobutyl)-2-(3,4-dimethoxyphenyl)-2,3-dihydropyridin-4-one
SMILESCOc1ccc([C@H]2CC(=O)C=CN2CCCCCl)cc1OC
InChIInChI=1S/C17H22ClNO3/c1-21-16-6-5-13(11-17(16)22-2)15-12-14(20)7-10-19(15)9-4-3-8-18/h5-7,10-11,15H,3-4,8-9,12H2,1-2H3/t15-/m1/s1
InChIKeyPCDXQGGQLVKTII-OAHLLOKOSA-N
MW323.82 g/mol
LogP3.55
Rot. Bonds7

About (2R)-1-(4-chlorobutyl)-2-(3,4-dimethoxyphenyl)-2,3-dihydropyridin-4-one

(2R)-1-(4-chlorobutyl)-2-(3,4-dimethoxyphenyl)-2,3-dihydropyridin-4-one (PubChem CID 24750850) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is (2R)-1-(4-chlorobutyl)-2-(3,4-dimethoxyphenyl)-2,3-dihydropyridin-4-one.

Molecular Properties

Compound Name(2R)-1-(4-chlorobutyl)-2-(3,4-dimethoxyphenyl)-2,3-dihydropyridin-4-one
PubChem CID24750850
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name(2R)-1-(4-chlorobutyl)-2-(3,4-dimethoxyphenyl)-2,3-dihydropyridin-4-one
SMILESCOc1ccc([C@H]2CC(=O)C=CN2CCCCCl)cc1OC
InChIInChI=1S/C17H22ClNO3/c1-21-16-6-5-13(11-17(16)22-2)15-12-14(20)7-10-19(15)9-4-3-8-18/h5-7,10-11,15H,3-4,8-9,12H2,1-2H3/t15-/m1/s1
InChIKeyPCDXQGGQLVKTII-OAHLLOKOSA-N
XLogP3.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (6S)-2-(4-chlorobutyl)-6-(3,4-dimethoxyphenyl)-4-oxopiperidine-1-carboxylate
CID 134954752
(7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129590
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one
CID 20819099
2-(3,4-dimethoxyphenyl)-1-methyl-2,3-dihydropyrrole
CID 175962476
3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 33149798
1-[2-(2-chloro-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one
CID 59377692
2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78846443
2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide
CID 86929184
(2R)-2-(4-chlorophenyl)-1-(2-methoxyphenyl)-2,3-dihydropyridin-4-one
CID 11415759
4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one
CID 23345044
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488358

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-chlorobutyl)-2-(3,4-dimethoxyphenyl)-2,3-dihydropyridin-4-one?
The IUPAC name of (2R)-1-(4-chlorobutyl)-2-(3,4-dimethoxyphenyl)-2,3-dihydropyridin-4-one (CID 24750850) is (2R)-1-(4-chlorobutyl)-2-(3,4-dimethoxyphenyl)-2,3-dihydropyridin-4-one.
What is the SMILES notation for (2R)-1-(4-chlorobutyl)-2-(3,4-dimethoxyphenyl)-2,3-dihydropyridin-4-one?
The canonical SMILES for (2R)-1-(4-chlorobutyl)-2-(3,4-dimethoxyphenyl)-2,3-dihydropyridin-4-one is COc1ccc([C@H]2CC(=O)C=CN2CCCCCl)cc1OC.
What is the InChIKey of (2R)-1-(4-chlorobutyl)-2-(3,4-dimethoxyphenyl)-2,3-dihydropyridin-4-one?
The InChIKey is PCDXQGGQLVKTII-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-21-16-6-5-13(11-17(16)22-2)15-12-14(20)7-10-19(15)9-4-3-8-18/h5-7,10-11,15H,3-4,8-9,12H2,1-2H3/t15-/m1/s1.
What are the key properties of (2R)-1-(4-chlorobutyl)-2-(3,4-dimethoxyphenyl)-2,3-dihydropyridin-4-one?
(2R)-1-(4-chlorobutyl)-2-(3,4-dimethoxyphenyl)-2,3-dihydropyridin-4-one has a molecular weight of 323.82 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chlorobutyl)-2-(3,4-dimethoxyphenyl)-2,3-dihydropyridin-4-one is sourced from PubChem (CID 24750850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).