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

C29H28Cl2N2O6 — CID 138584484

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

3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-methoxybenzoic acid (PubChem CID 138584484) has the molecular formula C29H28Cl2N2O6 and a molecular weight of 571.46 g/mol. Its IUPAC name is 3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-methoxybenzoic acid
• PubChem CID: 138584484
• Molecular Formula: C29H28Cl2N2O6
• Molecular Weight: 571.46 g/mol
• Exact Mass: 570.13
• IUPAC Name: 3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-methoxybenzoic acid
• SMILES: COc1cc(OCC23CCC(/C=C/c4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CO3)cc(C(=O)O)c1
• InChI: InChI=1S/C29H28Cl2N2O6/c1-36-19-10-18(27(34)35)11-20(12-19)37-16-29-8-6-28(7-9-29,15-38-29)5-4-21-25(33-39-26(21)17-2-3-17)24-22(30)13-32-14-23(24)31/h4-5,10-14,17H,2-3,6-9,15-16H2,1H3,(H,34,35)/b5-4+
• InChIKey: HUAVBMOTFSPSCQ-SNAWJCMRSA-N
• XLogP: 7.05
• TPSA: 103.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.46
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-methoxybenzoic acid (CID 138584484) is 3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-methoxybenzoic acid.

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

The canonical SMILES for 3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-methoxybenzoic acid is COc1cc(OCC23CCC(/C=C/c4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CO3)cc(C(=O)O)c1.

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

The InChIKey is HUAVBMOTFSPSCQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H28Cl2N2O6/c1-36-19-10-18(27(34)35)11-20(12-19)37-16-29-8-6-28(7-9-29,15-38-29)5-4-21-25(33-39-26(21)17-2-3-17)24-22(30)13-32-14-23(24)31/h4-5,10-14,17H,2-3,6-9,15-16H2,1H3,(H,34,35)/b5-4+.

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

3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-methoxybenzoic acid has a molecular weight of 571.46 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-methoxybenzoic acid is sourced from PubChem (CID 138584484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).