[4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate

C26H22F6O7 — CID 153306074

About [4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate

[4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate (PubChem CID 153306074) has the molecular formula C26H22F6O7 and a molecular weight of 560.44 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate.

Molecular Properties

• Compound Name: [4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
• PubChem CID: 153306074
• Molecular Formula: C26H22F6O7
• Molecular Weight: 560.44 g/mol
• Exact Mass: 560.13
• IUPAC Name: [4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(C)(COc1ccc2cc(-c3ccc(OC)cc3OC(F)(F)F)c(=O)oc2c1)CC(F)(F)F
• InChI: InChI=1S/C26H22F6O7/c1-4-22(33)37-14-24(2,12-25(27,28)29)13-36-17-6-5-15-9-19(23(34)38-20(15)11-17)18-8-7-16(35-3)10-21(18)39-26(30,31)32/h4-11H,1,12-14H2,2-3H3
• InChIKey: MSMBXXMTISZGPM-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 84.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.44
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate?

The IUPAC name of [4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate (CID 153306074) is [4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate.

What is the SMILES notation for [4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate?

The canonical SMILES for [4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate is C=CC(=O)OCC(C)(COc1ccc2cc(-c3ccc(OC)cc3OC(F)(F)F)c(=O)oc2c1)CC(F)(F)F.

What is the InChIKey of [4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate?

The InChIKey is MSMBXXMTISZGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6O7/c1-4-22(33)37-14-24(2,12-25(27,28)29)13-36-17-6-5-15-9-19(23(34)38-20(15)11-17)18-8-7-16(35-3)10-21(18)39-26(30,31)32/h4-11H,1,12-14H2,2-3H3.

What are the key properties of [4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate?

[4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate has a molecular weight of 560.44 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate is sourced from PubChem (CID 153306074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).