(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one

C22H23Cl2NO3 — CID 71663529

IUPAC(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one
SMILESO=C1[C@H](CCO)O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1CC1CC1
InChIInChI=1S/C22H23Cl2NO3/c23-17-8-6-15(7-9-17)20-21(16-2-1-3-18(24)12-16)28-19(10-11-26)22(27)25(20)13-14-4-5-14/h1-3,6-9,12,14,19-21,26H,4-5,10-11,13H2/t19-,20+,21-/m0/s1
InChIKeyBTFDOQOPNARQSS-HBMCJLEFSA-N
MW420.34 g/mol
LogP4.80
Rot. Bonds6

About (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one

(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one (PubChem CID 71663529) has the molecular formula C22H23Cl2NO3 and a molecular weight of 420.34 g/mol. Its IUPAC name is (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one.

Molecular Properties

Compound Name(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one
PubChem CID71663529
Molecular FormulaC22H23Cl2NO3
Molecular Weight420.34 g/mol
Exact Mass419.11
IUPAC Name(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one
SMILESO=C1[C@H](CCO)O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1CC1CC1
InChIInChI=1S/C22H23Cl2NO3/c23-17-8-6-15(7-9-17)20-21(16-2-1-3-18(24)12-16)28-19(10-11-26)22(27)25(20)13-14-4-5-14/h1-3,6-9,12,14,19-21,26H,4-5,10-11,13H2/t19-,20+,21-/m0/s1
InChIKeyBTFDOQOPNARQSS-HBMCJLEFSA-N
XLogP4.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one?
The IUPAC name of (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one (CID 71663529) is (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one.
What is the SMILES notation for (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one?
The canonical SMILES for (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one is O=C1[C@H](CCO)O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1CC1CC1.
What is the InChIKey of (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one?
The InChIKey is BTFDOQOPNARQSS-HBMCJLEFSA-N. The full InChI is InChI=1S/C22H23Cl2NO3/c23-17-8-6-15(7-9-17)20-21(16-2-1-3-18(24)12-16)28-19(10-11-26)22(27)25(20)13-14-4-5-14/h1-3,6-9,12,14,19-21,26H,4-5,10-11,13H2/t19-,20+,21-/m0/s1.
What are the key properties of (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one?
(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one has a molecular weight of 420.34 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one is sourced from PubChem (CID 71663529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).