1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol

C23H27Cl2NO3 — CID 175987541

IUPAC1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol
SMILESCC(O)C12CCC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)(CC1)CC2
InChIInChI=1S/C23H27Cl2NO3/c1-14(27)22-7-10-23(11-8-22,12-9-22)28-13-16-20(26-29-21(16)15-5-6-15)19-17(24)3-2-4-18(19)25/h2-4,14-15,27H,5-13H2,1H3
InChIKeyZEHCFDSFYUQJGM-UHFFFAOYSA-N
MW436.38 g/mol
LogP6.52
Rot. Bonds6

About 1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol

1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol (PubChem CID 175987541) has the molecular formula C23H27Cl2NO3 and a molecular weight of 436.38 g/mol. Its IUPAC name is 1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol.

Molecular Properties

Compound Name1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol
PubChem CID175987541
Molecular FormulaC23H27Cl2NO3
Molecular Weight436.38 g/mol
Exact Mass435.14
IUPAC Name1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol
SMILESCC(O)C12CCC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)(CC1)CC2
InChIInChI=1S/C23H27Cl2NO3/c1-14(27)22-7-10-23(11-8-22,12-9-22)28-13-16-20(26-29-21(16)15-5-6-15)19-17(24)3-2-4-18(19)25/h2-4,14-15,27H,5-13H2,1H3
InChIKeyZEHCFDSFYUQJGM-UHFFFAOYSA-N
XLogP6.52
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol with MolForge

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Related Compounds

1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]propan-2-ol
CID 155401373
4-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]benzoic acid
CID 138584437
3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid
CID 138584703
5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole
CID 138584573
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid
CID 138584797
4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 175950455
3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]triazol-1-yl]benzoic acid
CID 138584562
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid
CID 138601999
2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone
CID 138584936
methyl 3-[5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 138602067
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol
CID 155297996
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[4-(4-propan-2-ylphenyl)cyclohexyl]oxymethyl]-1,2-oxazole
CID 118240912

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol?
The IUPAC name of 1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol (CID 175987541) is 1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol.
What is the SMILES notation for 1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol?
The canonical SMILES for 1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol is CC(O)C12CCC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)(CC1)CC2.
What is the InChIKey of 1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol?
The InChIKey is ZEHCFDSFYUQJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2NO3/c1-14(27)22-7-10-23(11-8-22,12-9-22)28-13-16-20(26-29-21(16)15-5-6-15)19-17(24)3-2-4-18(19)25/h2-4,14-15,27H,5-13H2,1H3.
What are the key properties of 1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol?
1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol has a molecular weight of 436.38 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol is sourced from PubChem (CID 175987541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).