methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate

C20H15F7O4 — CID 151454507

About methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate

methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate (PubChem CID 151454507) has the molecular formula C20H15F7O4 and a molecular weight of 452.32 g/mol. Its IUPAC name is methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate
• PubChem CID: 151454507
• Molecular Formula: C20H15F7O4
• Molecular Weight: 452.32 g/mol
• Exact Mass: 452.09
• IUPAC Name: methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate
• SMILES: COC(=O)/C(F)=C/c1ccc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)c(OC)c1
• InChI: InChI=1S/C20H15F7O4/c1-29-17-8-11(7-15(21)18(28)30-2)3-6-16(17)31-10-12-4-5-13(19(22,23)24)9-14(12)20(25,26)27/h3-9H,10H2,1-2H3/b15-7-
• InChIKey: PHDZJUXYRPWHFD-CHHVJCJISA-N
• XLogP: 5.80
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.32
LogP ≤ 5	5.80
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 (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate?

The IUPAC name of methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate (CID 151454507) is methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate.

What is the SMILES notation for methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate?

The canonical SMILES for methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate is COC(=O)/C(F)=C/c1ccc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)c(OC)c1.

What is the InChIKey of methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate?

The InChIKey is PHDZJUXYRPWHFD-CHHVJCJISA-N. The full InChI is InChI=1S/C20H15F7O4/c1-29-17-8-11(7-15(21)18(28)30-2)3-6-16(17)31-10-12-4-5-13(19(22,23)24)9-14(12)20(25,26)27/h3-9H,10H2,1-2H3/b15-7-.

What are the key properties of methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate?

methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate has a molecular weight of 452.32 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate is sourced from PubChem (CID 151454507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).