(2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one

C26H30Cl3NO2S — CID 89490786

IUPAC(2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one
SMILESC=CC[C@H]1O[C@H](c2cc(Cl)cc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CSC(C)C)C1=O
InChIInChI=1S/C26H30Cl3NO2S/c1-5-7-23-26(31)30(22(6-2)15-33-16(3)4)24(17-8-10-19(27)11-9-17)25(32-23)18-12-20(28)14-21(29)13-18/h5,8-14,16,22-25H,1,6-7,15H2,2-4H3/t22-,23+,24+,25+/m0/s1
InChIKeyVRADNFPIRXEDRF-ZYQDXHPFSA-N
MW526.96 g/mol
LogP8.15
Rot. Bonds9

About (2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one

(2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one (PubChem CID 89490786) has the molecular formula C26H30Cl3NO2S and a molecular weight of 526.96 g/mol. Its IUPAC name is (2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one.

Molecular Properties

Compound Name(2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one
PubChem CID89490786
Molecular FormulaC26H30Cl3NO2S
Molecular Weight526.96 g/mol
Exact Mass525.11
IUPAC Name(2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one
SMILESC=CC[C@H]1O[C@H](c2cc(Cl)cc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CSC(C)C)C1=O
InChIInChI=1S/C26H30Cl3NO2S/c1-5-7-23-26(31)30(22(6-2)15-33-16(3)4)24(17-8-10-19(27)11-9-17)25(32-23)18-12-20(28)14-21(29)13-18/h5,8-14,16,22-25H,1,6-7,15H2,2-4H3/t22-,23+,24+,25+/m0/s1
InChIKeyVRADNFPIRXEDRF-ZYQDXHPFSA-N
XLogP8.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.96
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one with MolForge

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Related Compounds

(6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one
CID 90347712
(2R,5R,6R)-4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one
CID 90341735
4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one
CID 123440696
(2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one
CID 90347799
(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal
CID 89490994
(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one
CID 118632043
(2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one
CID 90341583
N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide
CID 161338764
(2R,5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-prop-2-enylmorpholin-3-one
CID 118622892
(2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanenitrile
CID 90358057
(2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanamide
CID 90357944
N-[(1S)-1-[(3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]formamide
CID 118632032

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one?
The IUPAC name of (2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one (CID 89490786) is (2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one.
What is the SMILES notation for (2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one?
The canonical SMILES for (2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one is C=CC[C@H]1O[C@H](c2cc(Cl)cc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CSC(C)C)C1=O.
What is the InChIKey of (2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one?
The InChIKey is VRADNFPIRXEDRF-ZYQDXHPFSA-N. The full InChI is InChI=1S/C26H30Cl3NO2S/c1-5-7-23-26(31)30(22(6-2)15-33-16(3)4)24(17-8-10-19(27)11-9-17)25(32-23)18-12-20(28)14-21(29)13-18/h5,8-14,16,22-25H,1,6-7,15H2,2-4H3/t22-,23+,24+,25+/m0/s1.
What are the key properties of (2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one?
(2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one has a molecular weight of 526.96 g/mol, XLogP of 8.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-[(2S)-1-propan-2-ylsulfanylbutan-2-yl]-2-prop-2-enylmorpholin-3-one is sourced from PubChem (CID 89490786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).