[4-[2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl prop-2-enoate

C31H29F3O6 — CID 21036061

About [4-[2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl prop-2-enoate

[4-[2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl prop-2-enoate (PubChem CID 21036061) has the molecular formula C31H29F3O6 and a molecular weight of 554.56 g/mol. Its IUPAC name is [4-[2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl prop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl prop-2-enoate
• PubChem CID: 21036061
• Molecular Formula: C31H29F3O6
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.19
• IUPAC Name: [4-[2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl prop-2-enoate
• SMILES: C=CC(=O)OCOc1ccc(CCc2ccc(CCc3ccc(OCOC(=O)C=C)cc3)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C31H29F3O6/c1-3-29(35)39-20-37-26-15-9-22(10-16-26)5-6-24-8-14-25(28(19-24)31(32,33)34)13-7-23-11-17-27(18-12-23)38-21-40-30(36)4-2/h3-4,8-12,14-19H,1-2,5-7,13,20-21H2
• InChIKey: KKAWWNMHFFHSBE-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [4-[2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl prop-2-enoate?

The IUPAC name of [4-[2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl prop-2-enoate (CID 21036061) is [4-[2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl prop-2-enoate.

What is the SMILES notation for [4-[2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl prop-2-enoate?

The canonical SMILES for [4-[2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl prop-2-enoate is C=CC(=O)OCOc1ccc(CCc2ccc(CCc3ccc(OCOC(=O)C=C)cc3)c(C(F)(F)F)c2)cc1.

What is the InChIKey of [4-[2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl prop-2-enoate?

The InChIKey is KKAWWNMHFFHSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3O6/c1-3-29(35)39-20-37-26-15-9-22(10-16-26)5-6-24-8-14-25(28(19-24)31(32,33)34)13-7-23-11-17-27(18-12-23)38-21-40-30(36)4-2/h3-4,8-12,14-19H,1-2,5-7,13,20-21H2.

What are the key properties of [4-[2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl prop-2-enoate?

[4-[2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl prop-2-enoate has a molecular weight of 554.56 g/mol, XLogP of 6.41, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl prop-2-enoate is sourced from PubChem (CID 21036061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).