(3S,5S,6R)-3-(5-chloropentyl)-5,6-diphenylmorpholin-2-one

C21H24ClNO2 — CID 11142875

IUPAC(3S,5S,6R)-3-(5-chloropentyl)-5,6-diphenylmorpholin-2-one
SMILESO=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N[C@H]1CCCCCCl
InChIInChI=1S/C21H24ClNO2/c22-15-9-3-8-14-18-21(24)25-20(17-12-6-2-7-13-17)19(23-18)16-10-4-1-5-11-16/h1-2,4-7,10-13,18-20,23H,3,8-9,14-15H2/t18-,19-,20+/m0/s1
InChIKeyMSJFPLLSZVEKOL-SLFFLAALSA-N
MW357.88 g/mol
LogP4.78
Rot. Bonds7

About (3S,5S,6R)-3-(5-chloropentyl)-5,6-diphenylmorpholin-2-one

(3S,5S,6R)-3-(5-chloropentyl)-5,6-diphenylmorpholin-2-one (PubChem CID 11142875) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is (3S,5S,6R)-3-(5-chloropentyl)-5,6-diphenylmorpholin-2-one.

Molecular Properties

Compound Name(3S,5S,6R)-3-(5-chloropentyl)-5,6-diphenylmorpholin-2-one
PubChem CID11142875
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Name(3S,5S,6R)-3-(5-chloropentyl)-5,6-diphenylmorpholin-2-one
SMILESO=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N[C@H]1CCCCCCl
InChIInChI=1S/C21H24ClNO2/c22-15-9-3-8-14-18-21(24)25-20(17-12-6-2-7-13-17)19(23-18)16-10-4-1-5-11-16/h1-2,4-7,10-13,18-20,23H,3,8-9,14-15H2/t18-,19-,20+/m0/s1
InChIKeyMSJFPLLSZVEKOL-SLFFLAALSA-N
XLogP4.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5,6-diphenyl-3-[(4-phenylphenyl)methyl]morpholin-2-one
CID 18648107
5,6-diphenyl-3-[(E)-3-phenylprop-2-enyl]morpholin-2-one
CID 21222168
1,4-diphenyl-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 13310359
11-[4-(methylamino)butyl]-10-azatricyclo[6.5.2.09,13]pentadeca-1(14),2,4,6,8(15)-pentaen-12-one
CID 137413998
3-(2-bromophenyl)-4-(7-chloroheptyl)oxetan-2-one
CID 135042157
(2S,3R,6R)-3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one
CID 139088514
(5S,6R)-5,6-diphenylmorpholin-2-one
CID 10354905
5,6-diphenylmorpholin-2-one
CID 23365117
(4S,5R)-4-(chloromethyl)-5-phenyl-1,3-oxazolidin-2-one
CID 102031796
4-(4-chlorobutyl)-7-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-c][1,3]oxazol-7-ium-6-one
CID 67835431
(3R,4R,5S)-3,4-dimethyl-5-phenyloxolan-2-one
CID 101000241
3-pentyl-6-phenyloxan-2-one
CID 21247942

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-3-(5-chloropentyl)-5,6-diphenylmorpholin-2-one?
The IUPAC name of (3S,5S,6R)-3-(5-chloropentyl)-5,6-diphenylmorpholin-2-one (CID 11142875) is (3S,5S,6R)-3-(5-chloropentyl)-5,6-diphenylmorpholin-2-one.
What is the SMILES notation for (3S,5S,6R)-3-(5-chloropentyl)-5,6-diphenylmorpholin-2-one?
The canonical SMILES for (3S,5S,6R)-3-(5-chloropentyl)-5,6-diphenylmorpholin-2-one is O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N[C@H]1CCCCCCl.
What is the InChIKey of (3S,5S,6R)-3-(5-chloropentyl)-5,6-diphenylmorpholin-2-one?
The InChIKey is MSJFPLLSZVEKOL-SLFFLAALSA-N. The full InChI is InChI=1S/C21H24ClNO2/c22-15-9-3-8-14-18-21(24)25-20(17-12-6-2-7-13-17)19(23-18)16-10-4-1-5-11-16/h1-2,4-7,10-13,18-20,23H,3,8-9,14-15H2/t18-,19-,20+/m0/s1.
What are the key properties of (3S,5S,6R)-3-(5-chloropentyl)-5,6-diphenylmorpholin-2-one?
(3S,5S,6R)-3-(5-chloropentyl)-5,6-diphenylmorpholin-2-one has a molecular weight of 357.88 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R)-3-(5-chloropentyl)-5,6-diphenylmorpholin-2-one is sourced from PubChem (CID 11142875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).