3-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate

C38H36F3N3O8 — CID 69217759

About 3-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate

3-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate (PubChem CID 69217759) has the molecular formula C38H36F3N3O8 and a molecular weight of 719.71 g/mol. Its IUPAC name is 3-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate
• PubChem CID: 69217759
• Molecular Formula: C38H36F3N3O8
• Molecular Weight: 719.71 g/mol
• Exact Mass: 719.25
• IUPAC Name: 3-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate
• SMILES: COc1cc(COc2nn(-c3ccc(C(F)(F)F)cc3)cc2C=CC(=O)OCOC(=O)C(C)(C)C)ccc1OCc1nc(-c2ccccc2)oc1C
• InChI: InChI=1S/C38H36F3N3O8/c1-24-30(42-34(52-24)26-9-7-6-8-10-26)22-48-31-17-11-25(19-32(31)47-5)21-49-35-27(12-18-33(45)50-23-51-36(46)37(2,3)4)20-44(43-35)29-15-13-28(14-16-29)38(39,40)41/h6-20H,21-23H2,1-5H3
• InChIKey: VYTCHKRFLLEKEA-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 124.14 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.71
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate?

The IUPAC name of 3-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate (CID 69217759) is 3-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 3-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for 3-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate is COc1cc(COc2nn(-c3ccc(C(F)(F)F)cc3)cc2C=CC(=O)OCOC(=O)C(C)(C)C)ccc1OCc1nc(-c2ccccc2)oc1C.

What is the InChIKey of 3-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate?

The InChIKey is VYTCHKRFLLEKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F3N3O8/c1-24-30(42-34(52-24)26-9-7-6-8-10-26)22-48-31-17-11-25(19-32(31)47-5)21-49-35-27(12-18-33(45)50-23-51-36(46)37(2,3)4)20-44(43-35)29-15-13-28(14-16-29)38(39,40)41/h6-20H,21-23H2,1-5H3.

What are the key properties of 3-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate?

3-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate has a molecular weight of 719.71 g/mol, XLogP of 8.12, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 69217759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).