3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

C20H18Cl2FNO2 — CID 58109261

IUPAC3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN(Cc2cc(Cl)ccc2Cl)C(=O)O1
InChIInChI=1S/C20H18Cl2FNO2/c1-2-9-20(15-3-6-17(23)7-4-15)10-11-24(19(25)26-20)13-14-12-16(21)5-8-18(14)22/h2-8,12H,1,9-11,13H2
InChIKeyYIZVYRYMADLRBD-UHFFFAOYSA-N
MW394.27 g/mol
LogP5.95
Rot. Bonds5

About 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 58109261) has the molecular formula C20H18Cl2FNO2 and a molecular weight of 394.27 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID58109261
Molecular FormulaC20H18Cl2FNO2
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN(Cc2cc(Cl)ccc2Cl)C(=O)O1
InChIInChI=1S/C20H18Cl2FNO2/c1-2-9-20(15-3-6-17(23)7-4-15)10-11-24(19(25)26-20)13-14-12-16(21)5-8-18(14)22/h2-8,12H,1,9-11,13H2
InChIKeyYIZVYRYMADLRBD-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

benzyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 150043418
Benzyl 4-(2-chlorophenyl)-4-fluoropiperidine-1-carboxylate
CID 23157020
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-(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
3-[(2,5-Dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109317
(6R)-3-[(1S)-1-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109356
(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109366
3-[(2,6-Dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109377
6-Allyl-3-(2,4-dichlorobenzyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 58109404
(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxybutyl)-1,3-oxazinan-2-one
CID 58109423
(6R)-6-(4-fluorophenyl)-3-[(1S)-1-phenylethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
CID 58109465

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (CID 58109261) is 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is C=CCC1(c2ccc(F)cc2)CCN(Cc2cc(Cl)ccc2Cl)C(=O)O1.
What is the InChIKey of 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is YIZVYRYMADLRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FNO2/c1-2-9-20(15-3-6-17(23)7-4-15)10-11-24(19(25)26-20)13-14-12-16(21)5-8-18(14)22/h2-8,12H,1,9-11,13H2.
What are the key properties of 3-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
3-[(2,5-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-[(2,5-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).