[2-fluoro-4-[[4-[(3-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate

C31H26F8O8 — CID 90962691

About [2-fluoro-4-[[4-[(3-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate

[2-fluoro-4-[[4-[(3-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate (PubChem CID 90962691) has the molecular formula C31H26F8O8 and a molecular weight of 678.52 g/mol. Its IUPAC name is [2-fluoro-4-[[4-[(3-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate.

Molecular Properties

• Compound Name: [2-fluoro-4-[[4-[(3-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate
• PubChem CID: 90962691
• Molecular Formula: C31H26F8O8
• Molecular Weight: 678.52 g/mol
• Exact Mass: 678.15
• IUPAC Name: [2-fluoro-4-[[4-[(3-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate
• SMILES: C=CC(=O)OC.C=CC(=O)OCOc1ccc(COc2ccc(OCc3ccc(OC)c(F)c3)c(C(F)(F)F)c2C(F)(F)F)cc1F
• InChI: InChI=1S/C27H20F8O6.C4H6O2/c1-3-23(36)41-14-40-20-7-5-16(11-18(20)29)13-39-22-9-8-21(24(26(30,31)32)25(22)27(33,34)35)38-12-15-4-6-19(37-2)17(28)10-15;1-3-4(5)6-2/h3-11H,1,12-14H2,2H3;3H,1H2,2H3
• InChIKey: XUWUCHZDGBSLCX-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.52
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[[4-[(3-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate?

The IUPAC name of [2-fluoro-4-[[4-[(3-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate (CID 90962691) is [2-fluoro-4-[[4-[(3-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate.

What is the SMILES notation for [2-fluoro-4-[[4-[(3-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate?

The canonical SMILES for [2-fluoro-4-[[4-[(3-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate is C=CC(=O)OC.C=CC(=O)OCOc1ccc(COc2ccc(OCc3ccc(OC)c(F)c3)c(C(F)(F)F)c2C(F)(F)F)cc1F.

What is the InChIKey of [2-fluoro-4-[[4-[(3-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate?

The InChIKey is XUWUCHZDGBSLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F8O6.C4H6O2/c1-3-23(36)41-14-40-20-7-5-16(11-18(20)29)13-39-22-9-8-21(24(26(30,31)32)25(22)27(33,34)35)38-12-15-4-6-19(37-2)17(28)10-15;1-3-4(5)6-2/h3-11H,1,12-14H2,2H3;3H,1H2,2H3.

What are the key properties of [2-fluoro-4-[[4-[(3-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate?

[2-fluoro-4-[[4-[(3-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate has a molecular weight of 678.52 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-[[4-[(3-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate is sourced from PubChem (CID 90962691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).