4-[(E)-3-chloroprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylazetidin-2-one

C16H20ClNO2 — CID 101431278

IUPAC4-[(E)-3-chloroprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylazetidin-2-one
SMILESCOc1ccc(CN2C(=O)C(C)(C)C2/C=C/CCl)cc1
InChIInChI=1S/C16H20ClNO2/c1-16(2)14(5-4-10-17)18(15(16)19)11-12-6-8-13(20-3)9-7-12/h4-9,14H,10-11H2,1-3H3/b5-4+
InChIKeyNSHKFNDTCVTEHB-SNAWJCMRSA-N
MW293.79 g/mol
LogP3.23
Rot. Bonds5

About 4-[(E)-3-chloroprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylazetidin-2-one

4-[(E)-3-chloroprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylazetidin-2-one (PubChem CID 101431278) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 4-[(E)-3-chloroprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name4-[(E)-3-chloroprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylazetidin-2-one
PubChem CID101431278
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name4-[(E)-3-chloroprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylazetidin-2-one
SMILESCOc1ccc(CN2C(=O)C(C)(C)C2/C=C/CCl)cc1
InChIInChI=1S/C16H20ClNO2/c1-16(2)14(5-4-10-17)18(15(16)19)11-12-6-8-13(20-3)9-7-12/h4-9,14H,10-11H2,1-3H3/b5-4+
InChIKeyNSHKFNDTCVTEHB-SNAWJCMRSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclohexen-1-yl)-1-[(4-methoxyphenyl)methyl]-3,3-dimethylazetidin-2-one
CID 15550915
(2R,5R)-2-(3-hydroxypropyl)-4-[(4-methoxyphenyl)methyl]-2,5-dimethylmorpholin-3-one
CID 147394084
(3R,4S)-3-ethenyl-1-[(4-methoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 10266407
2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde
CID 14543427
2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-1,3-oxazolidin-4-one
CID 13095133
(6S)-4,7-bis[(4-methoxyphenyl)methyl]-6-propan-2-yl-4,7-diazaspiro[2.5]octane-5,8-dione
CID 11133627
6-ethyl-1-[(4-methoxyphenyl)methyl]-6-methylpiperazine-2,5-dione
CID 64881075
4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one
CID 115100594
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
(2S)-3-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 6925536
3-ethyl-4-[(4-methoxyphenyl)methyl]-1,3-dihydroquinoxalin-2-one
CID 71173465
6-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 64872498

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-chloroprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylazetidin-2-one?
The IUPAC name of 4-[(E)-3-chloroprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylazetidin-2-one (CID 101431278) is 4-[(E)-3-chloroprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylazetidin-2-one.
What is the SMILES notation for 4-[(E)-3-chloroprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylazetidin-2-one?
The canonical SMILES for 4-[(E)-3-chloroprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylazetidin-2-one is COc1ccc(CN2C(=O)C(C)(C)C2/C=C/CCl)cc1.
What is the InChIKey of 4-[(E)-3-chloroprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylazetidin-2-one?
The InChIKey is NSHKFNDTCVTEHB-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-16(2)14(5-4-10-17)18(15(16)19)11-12-6-8-13(20-3)9-7-12/h4-9,14H,10-11H2,1-3H3/b5-4+.
What are the key properties of 4-[(E)-3-chloroprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylazetidin-2-one?
4-[(E)-3-chloroprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylazetidin-2-one has a molecular weight of 293.79 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-chloroprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 101431278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).