tert-butyl 6-[[4-[2-formyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(trifluoromethyl)benzoate

C34H35F3O9 — CID 86617414

About tert-butyl 6-[[4-[2-formyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(trifluoromethyl)benzoate

tert-butyl 6-[[4-[2-formyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(trifluoromethyl)benzoate (PubChem CID 86617414) has the molecular formula C34H35F3O9 and a molecular weight of 644.64 g/mol. Its IUPAC name is tert-butyl 6-[[4-[2-formyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: tert-butyl 6-[[4-[2-formyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(trifluoromethyl)benzoate
• PubChem CID: 86617414
• Molecular Formula: C34H35F3O9
• Molecular Weight: 644.64 g/mol
• Exact Mass: 644.22
• IUPAC Name: tert-butyl 6-[[4-[2-formyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(trifluoromethyl)benzoate
• SMILES: COC(=O)Cc1ccc(-c2ccc(OCc3ccc(C(F)(F)F)c(OC(=O)OC(C)(C)C)c3C(=O)OC(C)(C)C)cc2)c(C=O)c1
• InChI: InChI=1S/C34H35F3O9/c1-32(2,3)45-30(40)28-22(11-15-26(34(35,36)37)29(28)44-31(41)46-33(4,5)6)19-43-24-12-9-21(10-13-24)25-14-8-20(16-23(25)18-38)17-27(39)42-7/h8-16,18H,17,19H2,1-7H3
• InChIKey: ZHFUOWCZNDCGRS-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.64
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-[2-formyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(trifluoromethyl)benzoate?

The IUPAC name of tert-butyl 6-[[4-[2-formyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(trifluoromethyl)benzoate (CID 86617414) is tert-butyl 6-[[4-[2-formyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(trifluoromethyl)benzoate.

What is the SMILES notation for tert-butyl 6-[[4-[2-formyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(trifluoromethyl)benzoate?

The canonical SMILES for tert-butyl 6-[[4-[2-formyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(trifluoromethyl)benzoate is COC(=O)Cc1ccc(-c2ccc(OCc3ccc(C(F)(F)F)c(OC(=O)OC(C)(C)C)c3C(=O)OC(C)(C)C)cc2)c(C=O)c1.

What is the InChIKey of tert-butyl 6-[[4-[2-formyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(trifluoromethyl)benzoate?

The InChIKey is ZHFUOWCZNDCGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3O9/c1-32(2,3)45-30(40)28-22(11-15-26(34(35,36)37)29(28)44-31(41)46-33(4,5)6)19-43-24-12-9-21(10-13-24)25-14-8-20(16-23(25)18-38)17-27(39)42-7/h8-16,18H,17,19H2,1-7H3.

What are the key properties of tert-butyl 6-[[4-[2-formyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(trifluoromethyl)benzoate?

tert-butyl 6-[[4-[2-formyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(trifluoromethyl)benzoate has a molecular weight of 644.64 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[4-[2-formyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 86617414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).