5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(5R,7R)-3-oxabicyclo[3.3.2]dec-1(9)-en-7-yl]oxymethyl]-1,2-oxazole

C22H23Cl2NO3 — CID 163639279

IUPAC5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(5R,7R)-3-oxabicyclo[3.3.2]dec-1(9)-en-7-yl]oxymethyl]-1,2-oxazole
SMILESClc1cccc(Cl)c1-c1noc(C2CC2)c1CO[C@H]1CC2=CC[C@@H](COC2)C1
InChIInChI=1S/C22H23Cl2NO3/c23-18-2-1-3-19(24)20(18)21-17(22(28-25-21)15-6-7-15)12-27-16-8-13-4-5-14(9-16)11-26-10-13/h1-4,14-16H,5-12H2/t14-,16+/m1/s1
InChIKeyICUKLODKXQGXKH-ZBFHGGJFSA-N
MW420.34 g/mol
LogP6.17
Rot. Bonds5

About 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(5R,7R)-3-oxabicyclo[3.3.2]dec-1(9)-en-7-yl]oxymethyl]-1,2-oxazole

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(5R,7R)-3-oxabicyclo[3.3.2]dec-1(9)-en-7-yl]oxymethyl]-1,2-oxazole (PubChem CID 163639279) has the molecular formula C22H23Cl2NO3 and a molecular weight of 420.34 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(5R,7R)-3-oxabicyclo[3.3.2]dec-1(9)-en-7-yl]oxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(5R,7R)-3-oxabicyclo[3.3.2]dec-1(9)-en-7-yl]oxymethyl]-1,2-oxazole
PubChem CID163639279
Molecular FormulaC22H23Cl2NO3
Molecular Weight420.34 g/mol
Exact Mass419.11
IUPAC Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(5R,7R)-3-oxabicyclo[3.3.2]dec-1(9)-en-7-yl]oxymethyl]-1,2-oxazole
SMILESClc1cccc(Cl)c1-c1noc(C2CC2)c1CO[C@H]1CC2=CC[C@@H](COC2)C1
InChIInChI=1S/C22H23Cl2NO3/c23-18-2-1-3-19(24)20(18)21-17(22(28-25-21)15-6-7-15)12-27-16-8-13-4-5-14(9-16)11-26-10-13/h1-4,14-16H,5-12H2/t14-,16+/m1/s1
InChIKeyICUKLODKXQGXKH-ZBFHGGJFSA-N
XLogP6.17
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088
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-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole
CID 155297915
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
(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
4-[[(7S,8aR)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 134400328
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(2-ethyl-4-methylcyclopentyl)oxymethyl]-1,2-oxazole
CID 142338433
4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 153380475
4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;hydroiodide
CID 134285103
5-cyclopropyl-4-[(2,5-dichlorophenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 152548386
(3R,3aR,6R,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3S,3aR,6R,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 159143355

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(5R,7R)-3-oxabicyclo[3.3.2]dec-1(9)-en-7-yl]oxymethyl]-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(5R,7R)-3-oxabicyclo[3.3.2]dec-1(9)-en-7-yl]oxymethyl]-1,2-oxazole (CID 163639279) is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(5R,7R)-3-oxabicyclo[3.3.2]dec-1(9)-en-7-yl]oxymethyl]-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(5R,7R)-3-oxabicyclo[3.3.2]dec-1(9)-en-7-yl]oxymethyl]-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(5R,7R)-3-oxabicyclo[3.3.2]dec-1(9)-en-7-yl]oxymethyl]-1,2-oxazole is Clc1cccc(Cl)c1-c1noc(C2CC2)c1CO[C@H]1CC2=CC[C@@H](COC2)C1.
What is the InChIKey of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(5R,7R)-3-oxabicyclo[3.3.2]dec-1(9)-en-7-yl]oxymethyl]-1,2-oxazole?
The InChIKey is ICUKLODKXQGXKH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H23Cl2NO3/c23-18-2-1-3-19(24)20(18)21-17(22(28-25-21)15-6-7-15)12-27-16-8-13-4-5-14(9-16)11-26-10-13/h1-4,14-16H,5-12H2/t14-,16+/m1/s1.
What are the key properties of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(5R,7R)-3-oxabicyclo[3.3.2]dec-1(9)-en-7-yl]oxymethyl]-1,2-oxazole?
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(5R,7R)-3-oxabicyclo[3.3.2]dec-1(9)-en-7-yl]oxymethyl]-1,2-oxazole has a molecular weight of 420.34 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(5R,7R)-3-oxabicyclo[3.3.2]dec-1(9)-en-7-yl]oxymethyl]-1,2-oxazole is sourced from PubChem (CID 163639279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).