cyclohexyl-[5-[3-[(3,4-dichlorophenyl)methoxy]-2-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol

C27H33Cl2N3O3 — CID 69193138

IUPACcyclohexyl-[5-[3-[(3,4-dichlorophenyl)methoxy]-2-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol
SMILESCN(C)C(COCc1ccc(Cl)c(Cl)c1)Cc1nnc(C(O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C27H33Cl2N3O3/c1-32(2)22(18-34-17-19-13-14-23(28)24(29)15-19)16-25-30-31-26(35-25)27(33,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3,5-6,9-10,13-15,21-22,33H,4,7-8,11-12,16-18H2,1-2H3
InChIKeyUKDRVGYQWLFFOO-UHFFFAOYSA-N
MW518.49 g/mol
LogP5.88
Rot. Bonds10

About cyclohexyl-[5-[3-[(3,4-dichlorophenyl)methoxy]-2-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol

cyclohexyl-[5-[3-[(3,4-dichlorophenyl)methoxy]-2-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol (PubChem CID 69193138) has the molecular formula C27H33Cl2N3O3 and a molecular weight of 518.49 g/mol. Its IUPAC name is cyclohexyl-[5-[3-[(3,4-dichlorophenyl)methoxy]-2-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol.

Molecular Properties

Compound Namecyclohexyl-[5-[3-[(3,4-dichlorophenyl)methoxy]-2-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol
PubChem CID69193138
Molecular FormulaC27H33Cl2N3O3
Molecular Weight518.49 g/mol
Exact Mass517.19
IUPAC Namecyclohexyl-[5-[3-[(3,4-dichlorophenyl)methoxy]-2-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol
SMILESCN(C)C(COCc1ccc(Cl)c(Cl)c1)Cc1nnc(C(O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C27H33Cl2N3O3/c1-32(2)22(18-34-17-19-13-14-23(28)24(29)15-19)16-25-30-31-26(35-25)27(33,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3,5-6,9-10,13-15,21-22,33H,4,7-8,11-12,16-18H2,1-2H3
InChIKeyUKDRVGYQWLFFOO-UHFFFAOYSA-N
XLogP5.88
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-dimethylazanium bromide
CID 87209278
[3-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]-2-[(3,4-dichlorophenyl)methoxy]propyl] methanesulfonate
CID 87209331
[5-(cyclohexyl-hydroxy-phenylmethyl)-1,3,4-oxadiazol-2-yl]methyl-dimethyl-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]azanium
CID 24857658
(R)-[5-[[(3R)-3-(3-chlorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-cyclohexyl-phenylmethanol chloride
CID 44816902
2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-methylazanium
CID 143732101
[3-(1-cyclohexyl-2-hydroxy-1-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-dimethylazanium;1,2-dichloro-4-(ethoxymethyl)benzene
CID 143632914
N-[[2-[(1R)-1-cyclohexyl-2-phenylethyl]-1,3-oxazol-5-yl]methyl]-2-[(3,4-dichlorophenyl)methoxy]-N-methylethanamine
CID 70837888
[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[[4-(dimethylsulfamoyl)phenyl]methoxy]ethyl]-dimethylazanium
CID 74386003
(R)-cyclohexyl-[5-[[3-(3,4-dichlorophenoxy)propyl-methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-phenylmethanol
CID 71080707
1,2-dichloro-4-(1-cyclohexylethoxymethyl)benzene
CID 57027605
cyclopentyl-[5-[[methyl(2-phenylmethoxyethyl)amino]methyl]-1,3-thiazol-2-yl]-phenylmethanol
CID 71069643
[2-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium
CID 25002432

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[5-[3-[(3,4-dichlorophenyl)methoxy]-2-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol?
The IUPAC name of cyclohexyl-[5-[3-[(3,4-dichlorophenyl)methoxy]-2-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol (CID 69193138) is cyclohexyl-[5-[3-[(3,4-dichlorophenyl)methoxy]-2-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol.
What is the SMILES notation for cyclohexyl-[5-[3-[(3,4-dichlorophenyl)methoxy]-2-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol?
The canonical SMILES for cyclohexyl-[5-[3-[(3,4-dichlorophenyl)methoxy]-2-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol is CN(C)C(COCc1ccc(Cl)c(Cl)c1)Cc1nnc(C(O)(c2ccccc2)C2CCCCC2)o1.
What is the InChIKey of cyclohexyl-[5-[3-[(3,4-dichlorophenyl)methoxy]-2-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol?
The InChIKey is UKDRVGYQWLFFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O3/c1-32(2)22(18-34-17-19-13-14-23(28)24(29)15-19)16-25-30-31-26(35-25)27(33,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3,5-6,9-10,13-15,21-22,33H,4,7-8,11-12,16-18H2,1-2H3.
What are the key properties of cyclohexyl-[5-[3-[(3,4-dichlorophenyl)methoxy]-2-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol?
cyclohexyl-[5-[3-[(3,4-dichlorophenyl)methoxy]-2-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol has a molecular weight of 518.49 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[5-[3-[(3,4-dichlorophenyl)methoxy]-2-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]-phenylmethanol is sourced from PubChem (CID 69193138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).