(2S)-1-[(2R)-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-chlorophenoxy)propan-1-one

C21H23Cl2NO4 — CID 92759978

IUPAC(2S)-1-[(2R)-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-chlorophenoxy)propan-1-one
SMILESCc1cc(OC[C@H]2CN(C(=O)[C@H](C)Oc3ccccc3Cl)CCO2)ccc1Cl
InChIInChI=1S/C21H23Cl2NO4/c1-14-11-16(7-8-18(14)22)27-13-17-12-24(9-10-26-17)21(25)15(2)28-20-6-4-3-5-19(20)23/h3-8,11,15,17H,9-10,12-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyXGLOUJYYBZNOAD-DOTOQJQBSA-N
MW424.32 g/mol
LogP4.38
Rot. Bonds6

About (2S)-1-[(2R)-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-chlorophenoxy)propan-1-one

(2S)-1-[(2R)-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-chlorophenoxy)propan-1-one (PubChem CID 92759978) has the molecular formula C21H23Cl2NO4 and a molecular weight of 424.32 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-chlorophenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-chlorophenoxy)propan-1-one
PubChem CID92759978
Molecular FormulaC21H23Cl2NO4
Molecular Weight424.32 g/mol
Exact Mass423.10
IUPAC Name(2S)-1-[(2R)-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-chlorophenoxy)propan-1-one
SMILESCc1cc(OC[C@H]2CN(C(=O)[C@H](C)Oc3ccccc3Cl)CCO2)ccc1Cl
InChIInChI=1S/C21H23Cl2NO4/c1-14-11-16(7-8-18(14)22)27-13-17-12-24(9-10-26-17)21(25)15(2)28-20-6-4-3-5-19(20)23/h3-8,11,15,17H,9-10,12-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyXGLOUJYYBZNOAD-DOTOQJQBSA-N
XLogP4.38
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-[(2S)-2-(2-chloro-5-methylphenoxy)propanoyl]morpholine-2-carboxylic acid
CID 129468435
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
CID 119486041
2-(2-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114680455
(2R)-2-(2-chlorophenoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanamide
CID 9295727
(2-chloro-6-methylphenyl)-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]methanone
CID 46100086
(2R)-2-(2-chlorophenoxy)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]propanamide
CID 94815626
2-[(2-chlorophenoxy)methyl]-N-(6-methyl-2-pyridinyl)morpholine-4-carboxamide
CID 69073211
methyl 1-[2-(2-chlorophenoxy)propanoyl]pyrrolidine-3-carboxylate
CID 112733832
2-(2-chlorophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417497
2-(3-fluorophenoxy)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81208010
2-(2-chlorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119396508
2-[1-[2-(2-chlorophenoxy)propanoyl]azetidin-3-yl]acetic acid
CID 64605835

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-chlorophenoxy)propan-1-one?
The IUPAC name of (2S)-1-[(2R)-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-chlorophenoxy)propan-1-one (CID 92759978) is (2S)-1-[(2R)-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-chlorophenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[(2R)-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-chlorophenoxy)propan-1-one?
The canonical SMILES for (2S)-1-[(2R)-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-chlorophenoxy)propan-1-one is Cc1cc(OC[C@H]2CN(C(=O)[C@H](C)Oc3ccccc3Cl)CCO2)ccc1Cl.
What is the InChIKey of (2S)-1-[(2R)-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-chlorophenoxy)propan-1-one?
The InChIKey is XGLOUJYYBZNOAD-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H23Cl2NO4/c1-14-11-16(7-8-18(14)22)27-13-17-12-24(9-10-26-17)21(25)15(2)28-20-6-4-3-5-19(20)23/h3-8,11,15,17H,9-10,12-13H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-chlorophenoxy)propan-1-one?
(2S)-1-[(2R)-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-chlorophenoxy)propan-1-one has a molecular weight of 424.32 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-chlorophenoxy)propan-1-one is sourced from PubChem (CID 92759978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).