methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate

C22H16F6O4 — CID 19261551

About methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate

methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 19261551) has the molecular formula C22H16F6O4 and a molecular weight of 458.35 g/mol. Its IUPAC name is methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate
• PubChem CID: 19261551
• Molecular Formula: C22H16F6O4
• Molecular Weight: 458.35 g/mol
• Exact Mass: 458.10
• IUPAC Name: methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1ccc(-c2ccc(/C=C/C(=O)OC)c(C(F)(F)F)c2)cc1C(F)(F)F
• InChI: InChI=1S/C22H16F6O4/c1-31-19(29)9-7-13-3-5-15(11-17(13)21(23,24)25)16-6-4-14(8-10-20(30)32-2)18(12-16)22(26,27)28/h3-12H,1-2H3/b9-7+,10-8+
• InChIKey: VAXPYQYHSPYOHF-FIFLTTCUSA-N
• XLogP: 5.76
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.35
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate (CID 19261551) is methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(-c2ccc(/C=C/C(=O)OC)c(C(F)(F)F)c2)cc1C(F)(F)F.

What is the InChIKey of methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate?

The InChIKey is VAXPYQYHSPYOHF-FIFLTTCUSA-N. The full InChI is InChI=1S/C22H16F6O4/c1-31-19(29)9-7-13-3-5-15(11-17(13)21(23,24)25)16-6-4-14(8-10-20(30)32-2)18(12-16)22(26,27)28/h3-12H,1-2H3/b9-7+,10-8+.

What are the key properties of methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate?

methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 458.35 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 19261551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).