acetic acid;6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-3-one

C25H25Cl2N3O5 — CID 144688205

IUPACacetic acid;6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-3-one
SMILESCC(=O)O.Cc1nnc(C(C2CC2)N2C(=O)COC(c3cccc(Cl)c3)C2c2ccc(Cl)cc2)o1
InChIInChI=1S/C23H21Cl2N3O3.C2H4O2/c1-13-26-27-23(31-13)21(15-5-6-15)28-19(29)12-30-22(16-3-2-4-18(25)11-16)20(28)14-7-9-17(24)10-8-14;1-2(3)4/h2-4,7-11,15,20-22H,5-6,12H2,1H3;1H3,(H,3,4)
InChIKeyZTLICLWVBHNDJH-UHFFFAOYSA-N
MW518.40 g/mol
LogP5.57
Rot. Bonds5

About acetic acid;6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-3-one

acetic acid;6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-3-one (PubChem CID 144688205) has the molecular formula C25H25Cl2N3O5 and a molecular weight of 518.40 g/mol. Its IUPAC name is acetic acid;6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-3-one.

Molecular Properties

Compound Nameacetic acid;6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-3-one
PubChem CID144688205
Molecular FormulaC25H25Cl2N3O5
Molecular Weight518.40 g/mol
Exact Mass517.12
IUPAC Nameacetic acid;6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-3-one
SMILESCC(=O)O.Cc1nnc(C(C2CC2)N2C(=O)COC(c3cccc(Cl)c3)C2c2ccc(Cl)cc2)o1
InChIInChI=1S/C23H21Cl2N3O3.C2H4O2/c1-13-26-27-23(31-13)21(15-5-6-15)28-19(29)12-30-22(16-3-2-4-18(25)11-16)20(28)14-7-9-17(24)10-8-14;1-2(3)4/h2-4,7-11,15,20-22H,5-6,12H2,1H3;1H3,(H,3,4)
InChIKeyZTLICLWVBHNDJH-UHFFFAOYSA-N
XLogP5.57
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.40
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(S)-cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxomorpholin-2-yl]acetic acid
CID 90371706
(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-prop-2-enylmorpholin-3-one
CID 118622850
ethyl (2R)-2-[(2R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate;ethyl (2S)-2-[(2R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 162193875
ethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 90371973
ethyl (2R)-2-[(3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 130411277
S-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate
CID 89490606
ethyl (2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]butanoate
CID 90347823
6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxy-3-methylbutan-2-yl)morpholin-3-one
CID 123183230
(6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]morpholin-3-one
CID 90347752
(5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxy-3-methylbutan-2-yl)morpholin-3-one
CID 89490757
ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate
CID 154317202
[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate
CID 89490596

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-3-one?
The IUPAC name of acetic acid;6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-3-one (CID 144688205) is acetic acid;6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-3-one.
What is the SMILES notation for acetic acid;6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-3-one?
The canonical SMILES for acetic acid;6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-3-one is CC(=O)O.Cc1nnc(C(C2CC2)N2C(=O)COC(c3cccc(Cl)c3)C2c2ccc(Cl)cc2)o1.
What is the InChIKey of acetic acid;6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-3-one?
The InChIKey is ZTLICLWVBHNDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3.C2H4O2/c1-13-26-27-23(31-13)21(15-5-6-15)28-19(29)12-30-22(16-3-2-4-18(25)11-16)20(28)14-7-9-17(24)10-8-14;1-2(3)4/h2-4,7-11,15,20-22H,5-6,12H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-3-one?
acetic acid;6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-3-one has a molecular weight of 518.40 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[cyclopropyl-(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-3-one is sourced from PubChem (CID 144688205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).