5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole

C23H25Cl2NO4 — CID 155297915

IUPAC5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole
SMILESClc1cccc(Cl)c1-c1noc(C2CC2)c1COC1CC2CCC(C1)C21OCCO1
InChIInChI=1S/C23H25Cl2NO4/c24-18-2-1-3-19(25)20(18)21-17(22(30-26-21)13-4-5-13)12-27-16-10-14-6-7-15(11-16)23(14)28-8-9-29-23/h1-3,13-16H,4-12H2
InChIKeyVZZBOQYBXBEZCX-UHFFFAOYSA-N
MW450.36 g/mol
LogP5.97
Rot. Bonds5

About 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole (PubChem CID 155297915) has the molecular formula C23H25Cl2NO4 and a molecular weight of 450.36 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole
PubChem CID155297915
Molecular FormulaC23H25Cl2NO4
Molecular Weight450.36 g/mol
Exact Mass449.12
IUPAC Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole
SMILESClc1cccc(Cl)c1-c1noc(C2CC2)c1COC1CC2CCC(C1)C21OCCO1
InChIInChI=1S/C23H25Cl2NO4/c24-18-2-1-3-19(25)20(18)21-17(22(30-26-21)13-4-5-13)12-27-16-10-14-6-7-15(11-16)23(14)28-8-9-29-23/h1-3,13-16H,4-12H2
InChIKeyVZZBOQYBXBEZCX-UHFFFAOYSA-N
XLogP5.97
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol
CID 155297996
4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole
CID 158644669
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
5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088
(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
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-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
(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
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
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(3-ethyl-4,5-dimethyl-4-propoxycyclohexyl)oxymethyl]-1,2-oxazole
CID 155297916

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole?
The IUPAC name of 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) is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole is Clc1cccc(Cl)c1-c1noc(C2CC2)c1COC1CC2CCC(C1)C21OCCO1.
What is the InChIKey of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole?
The InChIKey is VZZBOQYBXBEZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO4/c24-18-2-1-3-19(25)20(18)21-17(22(30-26-21)13-4-5-13)12-27-16-10-14-6-7-15(11-16)23(14)28-8-9-29-23/h1-3,13-16H,4-12H2.
What are the key properties of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole?
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole has a molecular weight of 450.36 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole is sourced from PubChem (CID 155297915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).