tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate

C37H38F3NO5 — CID 161115463

About tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate

tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate (PubChem CID 161115463) has the molecular formula C37H38F3NO5 and a molecular weight of 633.71 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate
• PubChem CID: 161115463
• Molecular Formula: C37H38F3NO5
• Molecular Weight: 633.71 g/mol
• Exact Mass: 633.27
• IUPAC Name: tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate
• SMILES: COC(=O)Cc1ccccc1OCc1cc(-c2cccc(CCC(=O)OC(C)(C)C)c2)cc(C(Nc2ccccc2)C(F)(F)F)c1
• InChI: InChI=1S/C37H38F3NO5/c1-36(2,3)46-33(42)18-17-25-11-10-13-27(19-25)29-20-26(24-45-32-16-9-8-12-28(32)23-34(43)44-4)21-30(22-29)35(37(38,39)40)41-31-14-6-5-7-15-31/h5-16,19-22,35,41H,17-18,23-24H2,1-4H3
• InChIKey: UKGJKFPZZDWVAB-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.71
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate?

The IUPAC name of tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate (CID 161115463) is tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate.

What is the SMILES notation for tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate?

The canonical SMILES for tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate is COC(=O)Cc1ccccc1OCc1cc(-c2cccc(CCC(=O)OC(C)(C)C)c2)cc(C(Nc2ccccc2)C(F)(F)F)c1.

What is the InChIKey of tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate?

The InChIKey is UKGJKFPZZDWVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3NO5/c1-36(2,3)46-33(42)18-17-25-11-10-13-27(19-25)29-20-26(24-45-32-16-9-8-12-28(32)23-34(43)44-4)21-30(22-29)35(37(38,39)40)41-31-14-6-5-7-15-31/h5-16,19-22,35,41H,17-18,23-24H2,1-4H3.

What are the key properties of tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate?

tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate has a molecular weight of 633.71 g/mol, XLogP of 8.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate is sourced from PubChem (CID 161115463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).