methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C30H40F3NO3Si — CID 58613937

About methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58613937) has the molecular formula C30H40F3NO3Si and a molecular weight of 547.73 g/mol. Its IUPAC name is methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• PubChem CID: 58613937
• Molecular Formula: C30H40F3NO3Si
• Molecular Weight: 547.73 g/mol
• Exact Mass: 547.27
• IUPAC Name: methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCO[Si](C)(C)C(C)(C)C)CCc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H40F3NO3Si/c1-29(2,3)38(5,6)37-20-19-34(18-17-22-7-12-25(13-8-22)30(31,32)33)27-15-11-24-21-23(9-14-26(24)27)10-16-28(35)36-4/h7-10,12-14,16,21,27H,11,15,17-20H2,1-6H3/b16-10+
• InChIKey: JVMLFSNQZBFDLI-MHWRWJLKSA-N
• XLogP: 7.45
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58613937) is methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCO[Si](C)(C)C(C)(C)C)CCc1ccc(C(F)(F)F)cc1.

What is the InChIKey of methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The InChIKey is JVMLFSNQZBFDLI-MHWRWJLKSA-N. The full InChI is InChI=1S/C30H40F3NO3Si/c1-29(2,3)38(5,6)37-20-19-34(18-17-22-7-12-25(13-8-22)30(31,32)33)27-15-11-24-21-23(9-14-26(24)27)10-16-28(35)36-4/h7-10,12-14,16,21,27H,11,15,17-20H2,1-6H3/b16-10+.

What are the key properties of methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 547.73 g/mol, XLogP of 7.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58613937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).