methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

C33H32F3NO3 — CID 11731307

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 11731307) has the molecular formula C33H32F3NO3 and a molecular weight of 547.62 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 11731307
• Molecular Formula: C33H32F3NO3
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.23
• IUPAC Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(C(F)(F)F)c3)cc2)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C33H32F3NO3/c1-40-31(38)20-19-26-8-6-12-30(22-26)37(32(39)28-9-3-2-4-10-28)23-27-17-14-24(15-18-27)13-16-25-7-5-11-29(21-25)33(34,35)36/h5-8,11-22,28H,2-4,9-10,23H2,1H3/b16-13+,20-19+
• InChIKey: MFVZXXIGIRQNQR-ZMUVCXEASA-N
• XLogP: 8.18
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 11731307) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(C(F)(F)F)c3)cc2)C(=O)C2CCCCC2)c1.

What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The InChIKey is MFVZXXIGIRQNQR-ZMUVCXEASA-N. The full InChI is InChI=1S/C33H32F3NO3/c1-40-31(38)20-19-26-8-6-12-30(22-26)37(32(39)28-9-3-2-4-10-28)23-27-17-14-24(15-18-27)13-16-25-7-5-11-29(21-25)33(34,35)36/h5-8,11-22,28H,2-4,9-10,23H2,1H3/b16-13+,20-19+.

What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 547.62 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11731307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).