3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol

C22H25Cl2NO3 — CID 155297996

IUPAC3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol
SMILESCC1(O)C2CCC1CC(OCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2
InChIInChI=1S/C22H25Cl2NO3/c1-22(26)13-7-8-14(22)10-15(9-13)27-11-16-20(25-28-21(16)12-5-6-12)19-17(23)3-2-4-18(19)24/h2-4,12-15,26H,5-11H2,1H3
InChIKeyPXNQICGGJSHNEK-UHFFFAOYSA-N
MW422.35 g/mol
LogP5.98
Rot. Bonds5

About 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol

3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol (PubChem CID 155297996) has the molecular formula C22H25Cl2NO3 and a molecular weight of 422.35 g/mol. Its IUPAC name is 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol.

Molecular Properties

Compound Name3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol
PubChem CID155297996
Molecular FormulaC22H25Cl2NO3
Molecular Weight422.35 g/mol
Exact Mass421.12
IUPAC Name3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol
SMILESCC1(O)C2CCC1CC(OCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2
InChIInChI=1S/C22H25Cl2NO3/c1-22(26)13-7-8-14(22)10-15(9-13)27-11-16-20(25-28-21(16)12-5-6-12)19-17(23)3-2-4-18(19)24/h2-4,12-15,26H,5-11H2,1H3
InChIKeyPXNQICGGJSHNEK-UHFFFAOYSA-N
XLogP5.98
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.35
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole
CID 155297915
(1R,5S)-3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-pyridin-2-ylbicyclo[3.2.1]octan-8-ol
CID 121425248
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid
CID 140726431
3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]phenyl]-2,2-dimethylpropanenitrile
CID 140726472
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(2H-triazolo[4,5-b]pyridin-6-yl)bicyclo[3.2.1]octan-8-ol
CID 142738977
5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088
(1R,5S)-8-(6-bromo-1,3-benzothiazol-2-yl)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-ol
CID 121411100
(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(3H-pyrazolo[3,4-b]pyridin-5-yl)bicyclo[3.2.1]octan-8-ol
CID 160699284
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride
CID 164566788
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[4-(4-propan-2-ylphenyl)cyclohexyl]oxymethyl]-1,2-oxazole
CID 118240912
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(3-ethyl-4,5-dimethyl-4-propoxycyclohexyl)oxymethyl]-1,2-oxazole
CID 155297916
4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid
CID 130388860

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol?
The IUPAC name of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol (CID 155297996) is 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol.
What is the SMILES notation for 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol?
The canonical SMILES for 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol is CC1(O)C2CCC1CC(OCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2.
What is the InChIKey of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol?
The InChIKey is PXNQICGGJSHNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO3/c1-22(26)13-7-8-14(22)10-15(9-13)27-11-16-20(25-28-21(16)12-5-6-12)19-17(23)3-2-4-18(19)24/h2-4,12-15,26H,5-11H2,1H3.
What are the key properties of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol?
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol has a molecular weight of 422.35 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 155297996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).