3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid

C29H28Cl2FNO5 — CID 138584703

IUPAC3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(OCC23CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)(CC2)CC3)c1F
InChIInChI=1S/C29H28Cl2FNO5/c30-20-4-2-5-21(31)23(20)25-19(26(38-33-25)17-7-8-17)15-37-29-12-9-28(10-13-29,11-14-29)16-36-22-6-1-3-18(24(22)32)27(34)35/h1-6,17H,7-16H2,(H,34,35)
InChIKeyFXBUHUFGIZNKAY-UHFFFAOYSA-N
MW560.45 g/mol
LogP8.05
Rot. Bonds9

About 3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid

3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid (PubChem CID 138584703) has the molecular formula C29H28Cl2FNO5 and a molecular weight of 560.45 g/mol. Its IUPAC name is 3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid
PubChem CID138584703
Molecular FormulaC29H28Cl2FNO5
Molecular Weight560.45 g/mol
Exact Mass559.13
IUPAC Name3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(OCC23CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)(CC2)CC3)c1F
InChIInChI=1S/C29H28Cl2FNO5/c30-20-4-2-5-21(31)23(20)25-19(26(38-33-25)17-7-8-17)15-37-29-12-9-28(10-13-29,11-14-29)16-36-22-6-1-3-18(24(22)32)27(34)35/h1-6,17H,7-16H2,(H,34,35)
InChIKeyFXBUHUFGIZNKAY-UHFFFAOYSA-N
XLogP8.05
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.45
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid with MolForge

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Related Compounds

4-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]benzoic acid
CID 138584437
2-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138584930
5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid
CID 138602458
methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate
CID 138585043
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid
CID 138584797
3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid
CID 135358732
1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol
CID 175987541
7-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]isoquinoline-3-carboxylic acid
CID 138602507
2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid
CID 138602089
6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-ethoxy-7-fluoroquinoline-2-carboxylic acid
CID 138585061
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid
CID 138601999
5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
CID 138584783

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid?
The IUPAC name of 3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid (CID 138584703) is 3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid?
The canonical SMILES for 3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid is O=C(O)c1cccc(OCC23CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)(CC2)CC3)c1F.
What is the InChIKey of 3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid?
The InChIKey is FXBUHUFGIZNKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2FNO5/c30-20-4-2-5-21(31)23(20)25-19(26(38-33-25)17-7-8-17)15-37-29-12-9-28(10-13-29,11-14-29)16-36-22-6-1-3-18(24(22)32)27(34)35/h1-6,17H,7-16H2,(H,34,35).
What are the key properties of 3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid?
3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid has a molecular weight of 560.45 g/mol, XLogP of 8.05, 9 rotatable bonds, 1 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]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 138584703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).