3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(difluoromethoxy)benzoic acid

C30H24Cl2F2N4O6 — CID 138602159

IUPAC3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(difluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)F)cc(-c2noc(C34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)OC4)n2)c1
InChIInChI=1S/C30H24Cl2F2N4O6/c31-20-12-35-13-21(32)22(20)23-19(24(43-37-23)15-1-2-15)3-4-30-7-5-29(6-8-30,14-41-30)27-36-25(38-44-27)16-9-17(26(39)40)11-18(10-16)42-28(33)34/h3-4,9-13,15,28H,1-2,5-8,14H2,(H,39,40)/b4-3+
InChIKeyXIGOVDCLOGUVQA-ONEGZZNKSA-N
MW645.45 g/mol
LogP7.56
Rot. Bonds9

About 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(difluoromethoxy)benzoic acid

3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(difluoromethoxy)benzoic acid (PubChem CID 138602159) has the molecular formula C30H24Cl2F2N4O6 and a molecular weight of 645.45 g/mol. Its IUPAC name is 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(difluoromethoxy)benzoic acid
PubChem CID138602159
Molecular FormulaC30H24Cl2F2N4O6
Molecular Weight645.45 g/mol
Exact Mass644.10
IUPAC Name3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(difluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)F)cc(-c2noc(C34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)OC4)n2)c1
InChIInChI=1S/C30H24Cl2F2N4O6/c31-20-12-35-13-21(32)22(20)23-19(24(43-37-23)15-1-2-15)3-4-30-7-5-29(6-8-30,14-41-30)27-36-25(38-44-27)16-9-17(26(39)40)11-18(10-16)42-28(33)34/h3-4,9-13,15,28H,1-2,5-8,14H2,(H,39,40)/b4-3+
InChIKeyXIGOVDCLOGUVQA-ONEGZZNKSA-N
XLogP7.56
TPSA133.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.45
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(difluoromethoxy)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(difluoromethoxy)benzoic acid?
The IUPAC name of 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(difluoromethoxy)benzoic acid (CID 138602159) is 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(difluoromethoxy)benzoic acid?
The canonical SMILES for 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(difluoromethoxy)benzoic acid is O=C(O)c1cc(OC(F)F)cc(-c2noc(C34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)OC4)n2)c1.
What is the InChIKey of 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(difluoromethoxy)benzoic acid?
The InChIKey is XIGOVDCLOGUVQA-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H24Cl2F2N4O6/c31-20-12-35-13-21(32)22(20)23-19(24(43-37-23)15-1-2-15)3-4-30-7-5-29(6-8-30,14-41-30)27-36-25(38-44-27)16-9-17(26(39)40)11-18(10-16)42-28(33)34/h3-4,9-13,15,28H,1-2,5-8,14H2,(H,39,40)/b4-3+.
What are the key properties of 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(difluoromethoxy)benzoic acid?
3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(difluoromethoxy)benzoic acid has a molecular weight of 645.45 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]-1,2,4-oxadiazol-3-yl]-5-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 138602159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).