5-[5-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid

C31H28Cl2N4O5 — CID 170171022

IUPAC5-[5-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2noc(C34CCC(C=Cc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)cc1C(=O)O
InChIInChI=1S/C31H28Cl2N4O5/c1-40-23-5-4-18(14-20(23)28(38)39)27-35-29(42-37-27)31-11-8-30(9-12-31,10-13-31)7-6-19-25(36-41-26(19)17-2-3-17)24-21(32)15-34-16-22(24)33/h4-7,14-17H,2-3,8-13H2,1H3,(H,38,39)
InChIKeyGIFYBJNFLVLYDG-UHFFFAOYSA-N
MW607.49 g/mol
LogP7.98
Rot. Bonds8

About 5-[5-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid

5-[5-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid (PubChem CID 170171022) has the molecular formula C31H28Cl2N4O5 and a molecular weight of 607.49 g/mol. Its IUPAC name is 5-[5-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[5-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid
PubChem CID170171022
Molecular FormulaC31H28Cl2N4O5
Molecular Weight607.49 g/mol
Exact Mass606.14
IUPAC Name5-[5-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2noc(C34CCC(C=Cc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)cc1C(=O)O
InChIInChI=1S/C31H28Cl2N4O5/c1-40-23-5-4-18(14-20(23)28(38)39)27-35-29(42-37-27)31-11-8-30(9-12-31,10-13-31)7-6-19-25(36-41-26(19)17-2-3-17)24-21(32)15-34-16-22(24)33/h4-7,14-17H,2-3,8-13H2,1H3,(H,38,39)
InChIKeyGIFYBJNFLVLYDG-UHFFFAOYSA-N
XLogP7.98
TPSA124.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.49
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[5-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid?
The IUPAC name of 5-[5-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid (CID 170171022) is 5-[5-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[5-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[5-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid is COc1ccc(-c2noc(C34CCC(C=Cc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)cc1C(=O)O.
What is the InChIKey of 5-[5-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid?
The InChIKey is GIFYBJNFLVLYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N4O5/c1-40-23-5-4-18(14-20(23)28(38)39)27-35-29(42-37-27)31-11-8-30(9-12-31,10-13-31)7-6-19-25(36-41-26(19)17-2-3-17)24-21(32)15-34-16-22(24)33/h4-7,14-17H,2-3,8-13H2,1H3,(H,38,39).
What are the key properties of 5-[5-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid?
5-[5-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid has a molecular weight of 607.49 g/mol, XLogP of 7.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 170171022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).