[4-methoxy-5-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)-3-(trifluoromethyl)phenyl]phenyl]phenyl] (E)-but-2-enoate

C38H31F3O7 — CID 144737067

About [4-methoxy-5-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)-3-(trifluoromethyl)phenyl]phenyl]phenyl] (E)-but-2-enoate

[4-methoxy-5-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)-3-(trifluoromethyl)phenyl]phenyl]phenyl] (E)-but-2-enoate (PubChem CID 144737067) has the molecular formula C38H31F3O7 and a molecular weight of 656.65 g/mol. Its IUPAC name is [4-methoxy-5-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)-3-(trifluoromethyl)phenyl]phenyl]phenyl] (E)-but-2-enoate.

Molecular Properties

• Compound Name: [4-methoxy-5-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)-3-(trifluoromethyl)phenyl]phenyl]phenyl] (E)-but-2-enoate
• PubChem CID: 144737067
• Molecular Formula: C38H31F3O7
• Molecular Weight: 656.65 g/mol
• Exact Mass: 656.20
• IUPAC Name: [4-methoxy-5-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)-3-(trifluoromethyl)phenyl]phenyl]phenyl] (E)-but-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)/C=C/C)c(-c3ccc(-c4ccc(OC(=O)C(=C)C)c(C(F)(F)F)c4)cc3)cc2OC)cc1
• InChI: InChI=1S/C38H31F3O7/c1-7-8-35(42)47-34-21-29(26-13-16-28(17-14-26)46-36(43)22(2)3)33(45-6)20-30(34)25-11-9-24(10-12-25)27-15-18-32(48-37(44)23(4)5)31(19-27)38(39,40)41/h7-21H,2,4H2,1,3,5-6H3/b8-7+
• InChIKey: RBPPBYKIRNMSLK-BQYQJAHWSA-N
• XLogP: 9.16
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.65
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-5-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)-3-(trifluoromethyl)phenyl]phenyl]phenyl] (E)-but-2-enoate?

The IUPAC name of [4-methoxy-5-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)-3-(trifluoromethyl)phenyl]phenyl]phenyl] (E)-but-2-enoate (CID 144737067) is [4-methoxy-5-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)-3-(trifluoromethyl)phenyl]phenyl]phenyl] (E)-but-2-enoate.

What is the SMILES notation for [4-methoxy-5-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)-3-(trifluoromethyl)phenyl]phenyl]phenyl] (E)-but-2-enoate?

The canonical SMILES for [4-methoxy-5-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)-3-(trifluoromethyl)phenyl]phenyl]phenyl] (E)-but-2-enoate is C=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)/C=C/C)c(-c3ccc(-c4ccc(OC(=O)C(=C)C)c(C(F)(F)F)c4)cc3)cc2OC)cc1.

What is the InChIKey of [4-methoxy-5-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)-3-(trifluoromethyl)phenyl]phenyl]phenyl] (E)-but-2-enoate?

The InChIKey is RBPPBYKIRNMSLK-BQYQJAHWSA-N. The full InChI is InChI=1S/C38H31F3O7/c1-7-8-35(42)47-34-21-29(26-13-16-28(17-14-26)46-36(43)22(2)3)33(45-6)20-30(34)25-11-9-24(10-12-25)27-15-18-32(48-37(44)23(4)5)31(19-27)38(39,40)41/h7-21H,2,4H2,1,3,5-6H3/b8-7+.

What are the key properties of [4-methoxy-5-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)-3-(trifluoromethyl)phenyl]phenyl]phenyl] (E)-but-2-enoate?

[4-methoxy-5-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)-3-(trifluoromethyl)phenyl]phenyl]phenyl] (E)-but-2-enoate has a molecular weight of 656.65 g/mol, XLogP of 9.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-5-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)-3-(trifluoromethyl)phenyl]phenyl]phenyl] (E)-but-2-enoate is sourced from PubChem (CID 144737067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).