(2R,5S,6R)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one

C24H21Cl2NO2 — CID 86280982

IUPAC(2R,5S,6R)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one
SMILESCN1C(=O)[C@@H](Cc2ccccc2)O[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H21Cl2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3/t21-,22+,23-/m1/s1
InChIKeyNFFXQTHZDQEVMP-XPWALMASSA-N
MW426.34 g/mol
LogP5.88
Rot. Bonds4

About (2R,5S,6R)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one

(2R,5S,6R)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one (PubChem CID 86280982) has the molecular formula C24H21Cl2NO2 and a molecular weight of 426.34 g/mol. Its IUPAC name is (2R,5S,6R)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one.

Molecular Properties

Compound Name(2R,5S,6R)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one
PubChem CID86280982
Molecular FormulaC24H21Cl2NO2
Molecular Weight426.34 g/mol
Exact Mass425.09
IUPAC Name(2R,5S,6R)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one
SMILESCN1C(=O)[C@@H](Cc2ccccc2)O[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H21Cl2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3/t21-,22+,23-/m1/s1
InChIKeyNFFXQTHZDQEVMP-XPWALMASSA-N
XLogP5.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one?
The IUPAC name of (2R,5S,6R)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one (CID 86280982) is (2R,5S,6R)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one.
What is the SMILES notation for (2R,5S,6R)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one?
The canonical SMILES for (2R,5S,6R)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one is CN1C(=O)[C@@H](Cc2ccccc2)O[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R,5S,6R)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one?
The InChIKey is NFFXQTHZDQEVMP-XPWALMASSA-N. The full InChI is InChI=1S/C24H21Cl2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3/t21-,22+,23-/m1/s1.
What are the key properties of (2R,5S,6R)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one?
(2R,5S,6R)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one has a molecular weight of 426.34 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one is sourced from PubChem (CID 86280982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).