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

C30H30Cl2N2O5 — CID 170170892

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

4-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-3-methoxybenzoic acid (PubChem CID 170170892) has the molecular formula C30H30Cl2N2O5 and a molecular weight of 569.49 g/mol. Its IUPAC name is 4-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-3-methoxybenzoic acid
• PubChem CID: 170170892
• Molecular Formula: C30H30Cl2N2O5
• Molecular Weight: 569.49 g/mol
• Exact Mass: 568.15
• IUPAC Name: 4-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1OCC12CCC(C=Cc3c(-c4c(Cl)cncc4Cl)noc3C3CC3)(CC1)CC2
• InChI: InChI=1S/C30H30Cl2N2O5/c1-37-24-14-19(28(35)36)4-5-23(24)38-17-30-11-8-29(9-12-30,10-13-30)7-6-20-26(34-39-27(20)18-2-3-18)25-21(31)15-33-16-22(25)32/h4-7,14-16,18H,2-3,8-13,17H2,1H3,(H,35,36)
• InChIKey: JGWDGYNZEHNIKF-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.49
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-3-methoxybenzoic acid (CID 170170892) is 4-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-3-methoxybenzoic acid.

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

The canonical SMILES for 4-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCC12CCC(C=Cc3c(-c4c(Cl)cncc4Cl)noc3C3CC3)(CC1)CC2.

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

The InChIKey is JGWDGYNZEHNIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N2O5/c1-37-24-14-19(28(35)36)4-5-23(24)38-17-30-11-8-29(9-12-30,10-13-30)7-6-20-26(34-39-27(20)18-2-3-18)25-21(31)15-33-16-22(25)32/h4-7,14-16,18H,2-3,8-13,17H2,1H3,(H,35,36).

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

4-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-3-methoxybenzoic acid has a molecular weight of 569.49 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 170170892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).