3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[3.5]non-2-en-7-one

C21H19Cl2NO2 — CID 175951151

IUPAC3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[3.5]non-2-en-7-one
SMILESO=C1CCC2(CC=C2c2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC1
InChIInChI=1S/C21H19Cl2NO2/c22-15-2-1-3-16(23)18(15)19-17(20(26-24-19)12-4-5-12)14-8-11-21(14)9-6-13(25)7-10-21/h1-3,8,12H,4-7,9-11H2
InChIKeyIQXCTHAGLBFSKB-UHFFFAOYSA-N
MW388.29 g/mol
LogP6.44
Rot. Bonds3

About 3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[3.5]non-2-en-7-one

3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[3.5]non-2-en-7-one (PubChem CID 175951151) has the molecular formula C21H19Cl2NO2 and a molecular weight of 388.29 g/mol. Its IUPAC name is 3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[3.5]non-2-en-7-one.

Molecular Properties

Compound Name3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[3.5]non-2-en-7-one
PubChem CID175951151
Molecular FormulaC21H19Cl2NO2
Molecular Weight388.29 g/mol
Exact Mass387.08
IUPAC Name3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[3.5]non-2-en-7-one
SMILESO=C1CCC2(CC=C2c2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC1
InChIInChI=1S/C21H19Cl2NO2/c22-15-2-1-3-16(23)18(15)19-17(20(26-24-19)12-4-5-12)14-8-11-21(14)9-6-13(25)7-10-21/h1-3,8,12H,4-7,9-11H2
InChIKeyIQXCTHAGLBFSKB-UHFFFAOYSA-N
XLogP6.44
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.29
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-ethenyl-1,2-oxazole
CID 138592228
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole
CID 175830182
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-5-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole
CID 175830041
3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carbaldehyde
CID 164823176
1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]propan-2-ol
CID 155401373
2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione
CID 163217211
2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-8,11-dioxadispiro[3.2.47.24]tridecan-2-ol
CID 138601165
6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 175734338
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,6-dimethylbicyclo[3.2.1]octan-8-one
CID 138508067
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[7-(4-methylpyrimidin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
CID 175829979
4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxyspiro[3.5]nonan-7-yl]oxybenzoic acid
CID 138592004
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(2-methoxy-2-azabicyclo[2.2.1]heptan-1-yl)-1,2-oxazole
CID 134284971

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[3.5]non-2-en-7-one?
The IUPAC name of 3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[3.5]non-2-en-7-one (CID 175951151) is 3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[3.5]non-2-en-7-one.
What is the SMILES notation for 3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[3.5]non-2-en-7-one?
The canonical SMILES for 3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[3.5]non-2-en-7-one is O=C1CCC2(CC=C2c2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC1.
What is the InChIKey of 3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[3.5]non-2-en-7-one?
The InChIKey is IQXCTHAGLBFSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO2/c22-15-2-1-3-16(23)18(15)19-17(20(26-24-19)12-4-5-12)14-8-11-21(14)9-6-13(25)7-10-21/h1-3,8,12H,4-7,9-11H2.
What are the key properties of 3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[3.5]non-2-en-7-one?
3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[3.5]non-2-en-7-one has a molecular weight of 388.29 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[3.5]non-2-en-7-one is sourced from PubChem (CID 175951151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).