tert-butyl [[(E)-2-[3-methoxy-5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

C32H37F3N2O8 — CID 10651677

About tert-butyl [[(E)-2-[3-methoxy-5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

tert-butyl [[(E)-2-[3-methoxy-5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 10651677) has the molecular formula C32H37F3N2O8 and a molecular weight of 634.65 g/mol. Its IUPAC name is tert-butyl [[(E)-2-[3-methoxy-5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

• Compound Name: tert-butyl [[(E)-2-[3-methoxy-5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
• PubChem CID: 10651677
• Molecular Formula: C32H37F3N2O8
• Molecular Weight: 634.65 g/mol
• Exact Mass: 634.25
• IUPAC Name: tert-butyl [[(E)-2-[3-methoxy-5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
• SMILES: COc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc(/C(C)=C/N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C32H37F3N2O8/c1-19(17-37(28(38)43-30(3,4)5)45-29(39)44-31(6,7)8)22-14-24(40-9)16-25(15-22)41-18-26-20(2)42-27(36-26)21-10-12-23(13-11-21)32(33,34)35/h10-17H,18H2,1-9H3/b19-17+
• InChIKey: CYECWHXYWRVFGP-HTXNQAPBSA-N
• XLogP: 8.72
• TPSA: 109.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.65
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[(E)-2-[3-methoxy-5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

The IUPAC name of tert-butyl [[(E)-2-[3-methoxy-5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 10651677) is tert-butyl [[(E)-2-[3-methoxy-5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

What is the SMILES notation for tert-butyl [[(E)-2-[3-methoxy-5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

The canonical SMILES for tert-butyl [[(E)-2-[3-methoxy-5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is COc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc(/C(C)=C/N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl [[(E)-2-[3-methoxy-5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

The InChIKey is CYECWHXYWRVFGP-HTXNQAPBSA-N. The full InChI is InChI=1S/C32H37F3N2O8/c1-19(17-37(28(38)43-30(3,4)5)45-29(39)44-31(6,7)8)22-14-24(40-9)16-25(15-22)41-18-26-20(2)42-27(36-26)21-10-12-23(13-11-21)32(33,34)35/h10-17H,18H2,1-9H3/b19-17+.

What are the key properties of tert-butyl [[(E)-2-[3-methoxy-5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

tert-butyl [[(E)-2-[3-methoxy-5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 634.65 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [[(E)-2-[3-methoxy-5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 10651677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).