methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate

C29H29Cl2FN2O5 — CID 138585043

About methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate

methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate (PubChem CID 138585043) has the molecular formula C29H29Cl2FN2O5 and a molecular weight of 575.46 g/mol. Its IUPAC name is methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate
• PubChem CID: 138585043
• Molecular Formula: C29H29Cl2FN2O5
• Molecular Weight: 575.46 g/mol
• Exact Mass: 574.14
• IUPAC Name: methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate
• SMILES: COC(=O)c1ccc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)c(F)c1
• InChI: InChI=1S/C29H29Cl2FN2O5/c1-36-27(35)18-4-5-23(22(32)12-18)37-16-28-6-9-29(10-7-28,11-8-28)38-15-19-25(34-39-26(19)17-2-3-17)24-20(30)13-33-14-21(24)31/h4-5,12-14,17H,2-3,6-11,15-16H2,1H3
• InChIKey: DPGZFOPBFVIKKN-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 83.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.46
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate?

The IUPAC name of methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate (CID 138585043) is methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate.

What is the SMILES notation for methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate?

The canonical SMILES for methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate is COC(=O)c1ccc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)c(F)c1.

What is the InChIKey of methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate?

The InChIKey is DPGZFOPBFVIKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2FN2O5/c1-36-27(35)18-4-5-23(22(32)12-18)37-16-28-6-9-29(10-7-28,11-8-28)38-15-19-25(34-39-26(19)17-2-3-17)24-20(30)13-33-14-21(24)31/h4-5,12-14,17H,2-3,6-11,15-16H2,1H3.

What are the key properties of methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate?

methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate has a molecular weight of 575.46 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate is sourced from PubChem (CID 138585043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).