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

C23H25Cl2NO3 — CID 138508067

IUPAC3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,6-dimethylbicyclo[3.2.1]octan-8-one
SMILESCC1CC2CC(C)(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC1C2=O
InChIInChI=1S/C23H25Cl2NO3/c1-12-8-14-9-23(2,10-15(12)21(14)27)28-11-16-20(26-29-22(16)13-6-7-13)19-17(24)4-3-5-18(19)25/h3-5,12-15H,6-11H2,1-2H3
InChIKeyJKFFQMRFAMPXGM-UHFFFAOYSA-N
MW434.36 g/mol
LogP6.44
Rot. Bonds5

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

3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,6-dimethylbicyclo[3.2.1]octan-8-one (PubChem CID 138508067) has the molecular formula C23H25Cl2NO3 and a molecular weight of 434.36 g/mol. Its IUPAC name is 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,6-dimethylbicyclo[3.2.1]octan-8-one.

Molecular Properties

Compound Name3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,6-dimethylbicyclo[3.2.1]octan-8-one
PubChem CID138508067
Molecular FormulaC23H25Cl2NO3
Molecular Weight434.36 g/mol
Exact Mass433.12
IUPAC Name3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,6-dimethylbicyclo[3.2.1]octan-8-one
SMILESCC1CC2CC(C)(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC1C2=O
InChIInChI=1S/C23H25Cl2NO3/c1-12-8-14-9-23(2,10-15(12)21(14)27)28-11-16-20(26-29-22(16)13-6-7-13)19-17(24)4-3-5-18(19)25/h3-5,12-15H,6-11H2,1-2H3
InChIKeyJKFFQMRFAMPXGM-UHFFFAOYSA-N
XLogP6.44
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(3-ethyl-4,5-dimethyl-4-propoxycyclohexyl)oxymethyl]-1,2-oxazole
CID 155297916
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-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride
CID 164566788
1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol
CID 175987541
2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione
CID 163217211
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(2-ethyl-4-methylcyclopentyl)oxymethyl]-1,2-oxazole
CID 142338433
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
2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde
CID 130225863
5-cyclopropyl-4-[(2,5-dichlorophenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 152548386
(1S,2R,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptan-2-ol
CID 155284491
1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]propan-2-ol
CID 155401373
5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,6-dimethylbicyclo[3.2.1]octan-8-one?
The IUPAC name of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,6-dimethylbicyclo[3.2.1]octan-8-one (CID 138508067) is 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,6-dimethylbicyclo[3.2.1]octan-8-one.
What is the SMILES notation for 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,6-dimethylbicyclo[3.2.1]octan-8-one?
The canonical SMILES for 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,6-dimethylbicyclo[3.2.1]octan-8-one is CC1CC2CC(C)(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC1C2=O.
What is the InChIKey of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,6-dimethylbicyclo[3.2.1]octan-8-one?
The InChIKey is JKFFQMRFAMPXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO3/c1-12-8-14-9-23(2,10-15(12)21(14)27)28-11-16-20(26-29-22(16)13-6-7-13)19-17(24)4-3-5-18(19)25/h3-5,12-15H,6-11H2,1-2H3.
What are the key properties of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,6-dimethylbicyclo[3.2.1]octan-8-one?
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,6-dimethylbicyclo[3.2.1]octan-8-one has a molecular weight of 434.36 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 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]-3,6-dimethylbicyclo[3.2.1]octan-8-one is sourced from PubChem (CID 138508067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).