3-[[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]methoxy]-5-(trifluoromethyl)benzoic acid

C29H25Cl2F3N2O5 — CID 138584821

IUPAC3-[[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]methoxy]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(OCC23CCC(/C=C/c4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)OC3)cc(C(F)(F)F)c1
InChIInChI=1S/C29H25Cl2F3N2O5/c30-21-12-35-13-22(31)23(21)24-20(25(41-36-24)16-1-2-16)3-4-28-7-5-27(6-8-28,15-40-28)14-39-19-10-17(26(37)38)9-18(11-19)29(32,33)34/h3-4,9-13,16H,1-2,5-8,14-15H2,(H,37,38)/b4-3+
InChIKeyBEZJHWZWAKSINQ-ONEGZZNKSA-N
MW609.43 g/mol
LogP8.06
Rot. Bonds8

About 3-[[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]methoxy]-5-(trifluoromethyl)benzoic acid

3-[[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]methoxy]-5-(trifluoromethyl)benzoic acid (PubChem CID 138584821) has the molecular formula C29H25Cl2F3N2O5 and a molecular weight of 609.43 g/mol. Its IUPAC name is 3-[[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]methoxy]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[[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]methoxy]-5-(trifluoromethyl)benzoic acid
PubChem CID138584821
Molecular FormulaC29H25Cl2F3N2O5
Molecular Weight609.43 g/mol
Exact Mass608.11
IUPAC Name3-[[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]methoxy]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(OCC23CCC(/C=C/c4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)OC3)cc(C(F)(F)F)c1
InChIInChI=1S/C29H25Cl2F3N2O5/c30-21-12-35-13-22(31)23(21)24-20(25(41-36-24)16-1-2-16)3-4-28-7-5-27(6-8-28,15-40-28)14-39-19-10-17(26(37)38)9-18(11-19)29(32,33)34/h3-4,9-13,16H,1-2,5-8,14-15H2,(H,37,38)/b4-3+
InChIKeyBEZJHWZWAKSINQ-ONEGZZNKSA-N
XLogP8.06
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.43
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[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]methoxy]-5-(trifluoromethyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[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]methoxy]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[[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]methoxy]-5-(trifluoromethyl)benzoic acid (CID 138584821) is 3-[[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]methoxy]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[[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]methoxy]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[[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]methoxy]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(OCC23CCC(/C=C/c4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)OC3)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[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]methoxy]-5-(trifluoromethyl)benzoic acid?
The InChIKey is BEZJHWZWAKSINQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H25Cl2F3N2O5/c30-21-12-35-13-22(31)23(21)24-20(25(41-36-24)16-1-2-16)3-4-28-7-5-27(6-8-28,15-40-28)14-39-19-10-17(26(37)38)9-18(11-19)29(32,33)34/h3-4,9-13,16H,1-2,5-8,14-15H2,(H,37,38)/b4-3+.
What are the key properties of 3-[[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]methoxy]-5-(trifluoromethyl)benzoic acid?
3-[[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]methoxy]-5-(trifluoromethyl)benzoic acid has a molecular weight of 609.43 g/mol, XLogP of 8.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[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]methoxy]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 138584821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).