3-[5-[4-[(E)-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]-5-fluorobenzoic acid

C30H25Cl2FN4O4 — CID 138602369

IUPAC3-[5-[4-[(E)-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]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2noc(C34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)c1
InChIInChI=1S/C30H25Cl2FN4O4/c31-21-14-34-15-22(32)23(21)24-20(25(40-36-24)16-1-2-16)3-4-29-5-8-30(9-6-29,10-7-29)28-35-26(37-41-28)17-11-18(27(38)39)13-19(33)12-17/h3-4,11-16H,1-2,5-10H2,(H,38,39)/b4-3+
InChIKeyXRQLLCDZAFIYMP-ONEGZZNKSA-N
MW595.46 g/mol
LogP8.11
Rot. Bonds7

About 3-[5-[4-[(E)-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]-5-fluorobenzoic acid

3-[5-[4-[(E)-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]-5-fluorobenzoic acid (PubChem CID 138602369) has the molecular formula C30H25Cl2FN4O4 and a molecular weight of 595.46 g/mol. Its IUPAC name is 3-[5-[4-[(E)-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]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[5-[4-[(E)-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]-5-fluorobenzoic acid
PubChem CID138602369
Molecular FormulaC30H25Cl2FN4O4
Molecular Weight595.46 g/mol
Exact Mass594.12
IUPAC Name3-[5-[4-[(E)-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]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2noc(C34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)c1
InChIInChI=1S/C30H25Cl2FN4O4/c31-21-14-34-15-22(32)23(21)24-20(25(40-36-24)16-1-2-16)3-4-29-5-8-30(9-6-29,10-7-29)28-35-26(37-41-28)17-11-18(27(38)39)13-19(33)12-17/h3-4,11-16H,1-2,5-10H2,(H,38,39)/b4-3+
InChIKeyXRQLLCDZAFIYMP-ONEGZZNKSA-N
XLogP8.11
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.46
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-[4-[(E)-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]-5-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(E)-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]-5-fluorobenzoic acid?
The IUPAC name of 3-[5-[4-[(E)-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]-5-fluorobenzoic acid (CID 138602369) is 3-[5-[4-[(E)-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]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[5-[4-[(E)-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]-5-fluorobenzoic acid?
The canonical SMILES for 3-[5-[4-[(E)-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]-5-fluorobenzoic acid is O=C(O)c1cc(F)cc(-c2noc(C34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)c1.
What is the InChIKey of 3-[5-[4-[(E)-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]-5-fluorobenzoic acid?
The InChIKey is XRQLLCDZAFIYMP-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H25Cl2FN4O4/c31-21-14-34-15-22(32)23(21)24-20(25(40-36-24)16-1-2-16)3-4-29-5-8-30(9-6-29,10-7-29)28-35-26(37-41-28)17-11-18(27(38)39)13-19(33)12-17/h3-4,11-16H,1-2,5-10H2,(H,38,39)/b4-3+.
What are the key properties of 3-[5-[4-[(E)-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]-5-fluorobenzoic acid?
3-[5-[4-[(E)-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]-5-fluorobenzoic acid has a molecular weight of 595.46 g/mol, XLogP of 8.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(E)-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]-5-fluorobenzoic acid is sourced from PubChem (CID 138602369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).