3-(2,5-dichlorophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one

C14H15Cl2NO2 — CID 77109439

IUPAC3-(2,5-dichlorophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one
SMILESCCC1(O)CN(C(=O)C=Cc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C14H15Cl2NO2/c1-2-14(19)8-17(9-14)13(18)6-3-10-7-11(15)4-5-12(10)16/h3-7,19H,2,8-9H2,1H3
InChIKeyFODDUGSALSISSA-UHFFFAOYSA-N
MW300.19 g/mol
LogP2.99
Rot. Bonds3

About 3-(2,5-dichlorophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one

3-(2,5-dichlorophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one (PubChem CID 77109439) has the molecular formula C14H15Cl2NO2 and a molecular weight of 300.19 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one
PubChem CID77109439
Molecular FormulaC14H15Cl2NO2
Molecular Weight300.19 g/mol
Exact Mass299.05
IUPAC Name3-(2,5-dichlorophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one
SMILESCCC1(O)CN(C(=O)C=Cc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C14H15Cl2NO2/c1-2-14(19)8-17(9-14)13(18)6-3-10-7-11(15)4-5-12(10)16/h3-7,19H,2,8-9H2,1H3
InChIKeyFODDUGSALSISSA-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5-amino-2-chlorophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 107210632
(E)-3-(2,5-dichlorophenyl)-1-(2-methylmorpholin-4-yl)prop-2-en-1-one
CID 47135151
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 102784679
4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide
CID 86969133
4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione
CID 77111796
1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 78871291
(E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981592
(E)-N-cyclopentyloxy-3-(2,5-dichlorophenyl)prop-2-enamide
CID 83235404
1-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-N-ethylcyclohexane-1-carboxamide
CID 55767547
3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
CID 77104013
(E)-3-(2,5-dichlorophenyl)-N-(3-hydroxypentyl)prop-2-enamide
CID 115703465

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(2,5-dichlorophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one (CID 77109439) is 3-(2,5-dichlorophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2,5-dichlorophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one is CCC1(O)CN(C(=O)C=Cc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 3-(2,5-dichlorophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one?
The InChIKey is FODDUGSALSISSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO2/c1-2-14(19)8-17(9-14)13(18)6-3-10-7-11(15)4-5-12(10)16/h3-7,19H,2,8-9H2,1H3.
What are the key properties of 3-(2,5-dichlorophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one?
3-(2,5-dichlorophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one has a molecular weight of 300.19 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 77109439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).