2-[4-[4-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

C44H47F3O8 — CID 134245715

About 2-[4-[4-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[4-[4-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134245715) has the molecular formula C44H47F3O8 and a molecular weight of 760.85 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134245715
• Molecular Formula: C44H47F3O8
• Molecular Weight: 760.85 g/mol
• Exact Mass: 760.32
• IUPAC Name: 2-[4-[4-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(OCCOC(=O)C(=C)CO)cc4)c(C)c3CCCCCCC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C44H47F3O8/c1-30(28-48)42(50)54-26-24-52-37-17-13-34(14-18-37)33-9-11-36(12-10-33)41-22-21-39(32(3)40(41)8-6-4-5-7-23-44(45,46)47)35-15-19-38(20-16-35)53-25-27-55-43(51)31(2)29-49/h9-22,48-49H,1-2,4-8,23-29H2,3H3
• InChIKey: SSLWREOJSHANGY-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.85
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of 2-[4-[4-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 134245715) is 2-[4-[4-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for 2-[4-[4-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for 2-[4-[4-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(OCCOC(=O)C(=C)CO)cc4)c(C)c3CCCCCCC(F)(F)F)cc2)cc1.

What is the InChIKey of 2-[4-[4-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is SSLWREOJSHANGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F3O8/c1-30(28-48)42(50)54-26-24-52-37-17-13-34(14-18-37)33-9-11-36(12-10-33)41-22-21-39(32(3)40(41)8-6-4-5-7-23-44(45,46)47)35-15-19-38(20-16-35)53-25-27-55-43(51)31(2)29-49/h9-22,48-49H,1-2,4-8,23-29H2,3H3.

What are the key properties of 2-[4-[4-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

2-[4-[4-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 760.85 g/mol, XLogP of 8.99, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134245715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).