2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

C33H37F3O7 — CID 135247664

About 2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 135247664) has the molecular formula C33H37F3O7 and a molecular weight of 602.65 g/mol. Its IUPAC name is 2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 135247664
• Molecular Formula: C33H37F3O7
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.25
• IUPAC Name: 2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCCOc1cc(OCCOC)cc(-c2ccc(OCc3ccc(CCCCC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C33H37F3O7/c1-24(22-37)32(38)42-18-17-41-31-20-28(19-30(21-31)40-16-15-39-2)27-10-12-29(13-11-27)43-23-26-8-6-25(7-9-26)5-3-4-14-33(34,35)36/h6-13,19-21,37H,1,3-5,14-18,22-23H2,2H3
• InChIKey: ZMWICJPFDBGGEC-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of 2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 135247664) is 2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for 2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for 2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCOc1cc(OCCOC)cc(-c2ccc(OCc3ccc(CCCCC(F)(F)F)cc3)cc2)c1.

What is the InChIKey of 2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is ZMWICJPFDBGGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3O7/c1-24(22-37)32(38)42-18-17-41-31-20-28(19-30(21-31)40-16-15-39-2)27-10-12-29(13-11-27)43-23-26-8-6-25(7-9-26)5-3-4-14-33(34,35)36/h6-13,19-21,37H,1,3-5,14-18,22-23H2,2H3.

What are the key properties of 2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 602.65 g/mol, XLogP of 6.70, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 135247664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).