3-[(2,4-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

C20H18Cl2FNO2 — CID 58109404

IUPAC3-[(2,4-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN(Cc2ccc(Cl)cc2Cl)C(=O)O1
InChIInChI=1S/C20H18Cl2FNO2/c1-2-9-20(15-4-7-17(23)8-5-15)10-11-24(19(25)26-20)13-14-3-6-16(21)12-18(14)22/h2-8,12H,1,9-11,13H2
InChIKeyZPRWUIBBOJJZDL-UHFFFAOYSA-N
MW394.27 g/mol
LogP5.95
Rot. Bonds5

About 3-[(2,4-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

3-[(2,4-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 58109404) has the molecular formula C20H18Cl2FNO2 and a molecular weight of 394.27 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID58109404
Molecular FormulaC20H18Cl2FNO2
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name3-[(2,4-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN(Cc2ccc(Cl)cc2Cl)C(=O)O1
InChIInChI=1S/C20H18Cl2FNO2/c1-2-9-20(15-4-7-17(23)8-5-15)10-11-24(19(25)26-20)13-14-3-6-16(21)12-18(14)22/h2-8,12H,1,9-11,13H2
InChIKeyZPRWUIBBOJJZDL-UHFFFAOYSA-N
XLogP5.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.27
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 58109370
3-[(2,4-Dichlorophenyl)methyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 137632177
(2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one
CID 138971282
(2R,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one
CID 138971283
Benzyl 4-(2-chlorophenyl)-4-fluoropiperidine-1-carboxylate
CID 23157020
(6S)-3-{[2'-chloro-5'-isopropyl-4-(trifluoromethyl)biphenyl-2-yl]methyl}-6-(2-methylphenyl)-1,3-oxazinan-2-one
CID 24739763
3-[(2-Chloro-6-fluorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109121
(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2R)-2-hydroxypropyl]-1,3-oxazinan-2-one
CID 58109162
(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2S)-2-hydroxypropyl]-1,3-oxazinan-2-one
CID 58109174
3-[(2,5-Dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 58109261
(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 58109281
3-[(2,6-Dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 58109309

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (CID 58109404) is 3-[(2,4-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is C=CCC1(c2ccc(F)cc2)CCN(Cc2ccc(Cl)cc2Cl)C(=O)O1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is ZPRWUIBBOJJZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FNO2/c1-2-9-20(15-4-7-17(23)8-5-15)10-11-24(19(25)26-20)13-14-3-6-16(21)12-18(14)22/h2-8,12H,1,9-11,13H2.
What are the key properties of 3-[(2,4-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
3-[(2,4-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 394.27 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).