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

C30H28Cl2N4O4 — CID 138584562

IUPAC3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(C34CCC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)(CC3)CC4)nn2)c1
InChIInChI=1S/C30H28Cl2N4O4/c31-22-5-2-6-23(32)25(22)26-21(27(40-34-26)18-7-8-18)17-39-30-12-9-29(10-13-30,11-14-30)24-16-36(35-33-24)20-4-1-3-19(15-20)28(37)38/h1-6,15-16,18H,7-14,17H2,(H,37,38)
InChIKeyWPNCTCCEACQUDU-UHFFFAOYSA-N
MW579.48 g/mol
LogP7.37
Rot. Bonds8

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

3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]triazol-1-yl]benzoic acid (PubChem CID 138584562) has the molecular formula C30H28Cl2N4O4 and a molecular weight of 579.48 g/mol. Its IUPAC name is 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]triazol-1-yl]benzoic acid
PubChem CID138584562
Molecular FormulaC30H28Cl2N4O4
Molecular Weight579.48 g/mol
Exact Mass578.15
IUPAC Name3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(C34CCC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)(CC3)CC4)nn2)c1
InChIInChI=1S/C30H28Cl2N4O4/c31-22-5-2-6-23(32)25(22)26-21(27(40-34-26)18-7-8-18)17-39-30-12-9-29(10-13-30,11-14-30)24-16-36(35-33-24)20-4-1-3-19(15-20)28(37)38/h1-6,15-16,18H,7-14,17H2,(H,37,38)
InChIKeyWPNCTCCEACQUDU-UHFFFAOYSA-N
XLogP7.37
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.48
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
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
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
1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol
CID 175987541
3-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]benzoic acid
CID 146364155
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
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
methyl 3-[5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 138602067
3-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
CID 130366929
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
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
4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid
CID 121427664

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]triazol-1-yl]benzoic acid (CID 138584562) is 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]triazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cc(C34CCC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)(CC3)CC4)nn2)c1.
What is the InChIKey of 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]triazol-1-yl]benzoic acid?
The InChIKey is WPNCTCCEACQUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O4/c31-22-5-2-6-23(32)25(22)26-21(27(40-34-26)18-7-8-18)17-39-30-12-9-29(10-13-30,11-14-30)24-16-36(35-33-24)20-4-1-3-19(15-20)28(37)38/h1-6,15-16,18H,7-14,17H2,(H,37,38).
What are the key properties of 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]triazol-1-yl]benzoic acid?
3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]triazol-1-yl]benzoic acid has a molecular weight of 579.48 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 138584562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).