3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzonitrile

C28H26Cl2N2O3 — CID 138584762

IUPAC3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzonitrile
SMILESN#Cc1cccc(C23CCC(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)(CC2)CO3)c1
InChIInChI=1S/C28H26Cl2N2O3/c29-22-5-2-6-23(30)24(22)25-21(26(35-32-25)19-7-8-19)15-33-16-27-9-11-28(12-10-27,34-17-27)20-4-1-3-18(13-20)14-31/h1-6,13,19H,7-12,15-17H2
InChIKeyFYNLUNRBMUHKLL-UHFFFAOYSA-N
MW509.43 g/mol
LogP7.40
Rot. Bonds7

About 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzonitrile

3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzonitrile (PubChem CID 138584762) has the molecular formula C28H26Cl2N2O3 and a molecular weight of 509.43 g/mol. Its IUPAC name is 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzonitrile
PubChem CID138584762
Molecular FormulaC28H26Cl2N2O3
Molecular Weight509.43 g/mol
Exact Mass508.13
IUPAC Name3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzonitrile
SMILESN#Cc1cccc(C23CCC(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)(CC2)CO3)c1
InChIInChI=1S/C28H26Cl2N2O3/c29-22-5-2-6-23(30)24(22)25-21(26(35-32-25)19-7-8-19)15-33-16-27-9-11-28(12-10-27,34-17-27)20-4-1-3-18(13-20)14-31/h1-6,13,19H,7-12,15-17H2
InChIKeyFYNLUNRBMUHKLL-UHFFFAOYSA-N
XLogP7.40
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-4-[(4-fluoropiperidin-4-yl)methoxymethyl]-1,2-oxazole
CID 146244928
4-[5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 138602041
5-cyclopropyl-4-[(2,5-dichlorophenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 152548386
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
4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 175950455
2-[(1R,3S,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]-1,3-benzothiazole-6-carbonitrile
CID 130388812
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
1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol
CID 175987541
4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetonitrile
CID 164985547
5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 146473353
6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-methylpyridine-3-carbonitrile
CID 147110188

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzonitrile?
The IUPAC name of 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzonitrile (CID 138584762) is 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzonitrile?
The canonical SMILES for 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzonitrile is N#Cc1cccc(C23CCC(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)(CC2)CO3)c1.
What is the InChIKey of 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzonitrile?
The InChIKey is FYNLUNRBMUHKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N2O3/c29-22-5-2-6-23(30)24(22)25-21(26(35-32-25)19-7-8-19)15-33-16-27-9-11-28(12-10-27,34-17-27)20-4-1-3-18(13-20)14-31/h1-6,13,19H,7-12,15-17H2.
What are the key properties of 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzonitrile?
3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzonitrile has a molecular weight of 509.43 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzonitrile is sourced from PubChem (CID 138584762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).