methyl 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]prop-2-enoate

C30H32F6O4 — CID 76827244

About methyl 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]prop-2-enoate

methyl 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]prop-2-enoate (PubChem CID 76827244) has the molecular formula C30H32F6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is methyl 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]prop-2-enoate
• PubChem CID: 76827244
• Molecular Formula: C30H32F6O4
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.22
• IUPAC Name: methyl 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]prop-2-enoate
• SMILES: CCC(CC)(c1ccc(C#CC(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(C=CC(=O)OC)c(C)c1
• InChI: InChI=1S/C30H32F6O4/c1-7-27(8-2,24-12-9-22(20(3)17-24)11-14-26(37)39-6)25-13-10-23(21(4)18-25)15-16-28(29(31,32)33,30(34,35)36)40-19-38-5/h9-14,17-18H,7-8,19H2,1-6H3
• InChIKey: BEXIPPPKQAYIFK-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]prop-2-enoate?

The IUPAC name of methyl 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]prop-2-enoate (CID 76827244) is methyl 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]prop-2-enoate.

What is the SMILES notation for methyl 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]prop-2-enoate?

The canonical SMILES for methyl 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]prop-2-enoate is CCC(CC)(c1ccc(C#CC(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(C=CC(=O)OC)c(C)c1.

What is the InChIKey of methyl 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]prop-2-enoate?

The InChIKey is BEXIPPPKQAYIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F6O4/c1-7-27(8-2,24-12-9-22(20(3)17-24)11-14-26(37)39-6)25-13-10-23(21(4)18-25)15-16-28(29(31,32)33,30(34,35)36)40-19-38-5/h9-14,17-18H,7-8,19H2,1-6H3.

What are the key properties of methyl 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]prop-2-enoate?

methyl 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]prop-2-enoate has a molecular weight of 570.57 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 76827244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).