2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

C37H47F3O8 — CID 135172668

IUPAC2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCOc1ccc(-c2ccc(C3CCC(CCCCC(F)(F)F)CC3)c(CC)c2)cc1OCCOC(=O)C(=C)CO
InChIInChI=1S/C37H47F3O8/c1-4-28-21-30(12-14-32(28)29-10-8-27(9-11-29)7-5-6-16-37(38,39)40)31-13-15-33(45-17-19-47-35(43)25(2)23-41)34(22-31)46-18-20-48-36(44)26(3)24-42/h12-15,21-22,27,29,41-42H,2-11,16-20,23-24H2,1H3
InChIKeySXEMEEAGJXSUFR-UHFFFAOYSA-N
MW676.77 g/mol
LogP7.25
Rot. Bonds19

About 2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 135172668) has the molecular formula C37H47F3O8 and a molecular weight of 676.77 g/mol. Its IUPAC name is 2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID135172668
Molecular FormulaC37H47F3O8
Molecular Weight676.77 g/mol
Exact Mass676.32
IUPAC Name2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCOc1ccc(-c2ccc(C3CCC(CCCCC(F)(F)F)CC3)c(CC)c2)cc1OCCOC(=O)C(=C)CO
InChIInChI=1S/C37H47F3O8/c1-4-28-21-30(12-14-32(28)29-10-8-27(9-11-29)7-5-6-16-37(38,39)40)31-13-15-33(45-17-19-47-35(43)25(2)23-41)34(22-31)46-18-20-48-36(44)26(3)24-42/h12-15,21-22,27,29,41-42H,2-11,16-20,23-24H2,1H3
InChIKeySXEMEEAGJXSUFR-UHFFFAOYSA-N
XLogP7.25
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.77
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate with MolForge

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Related Compounds

[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 135172816
2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134244334
[2-[4-[3-ethyl-4-[4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexyl]phenyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529422
[4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246070
[4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 135164178
[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668165
2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine
CID 142282043
4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 135247770
2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 145275825
2-[4-[2-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 146668933
3-[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate
CID 146668073
[3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529148

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 135172668) is 2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCOc1ccc(-c2ccc(C3CCC(CCCCC(F)(F)F)CC3)c(CC)c2)cc1OCCOC(=O)C(=C)CO.
What is the InChIKey of 2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is SXEMEEAGJXSUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F3O8/c1-4-28-21-30(12-14-32(28)29-10-8-27(9-11-29)7-5-6-16-37(38,39)40)31-13-15-33(45-17-19-47-35(43)25(2)23-41)34(22-31)46-18-20-48-36(44)26(3)24-42/h12-15,21-22,27,29,41-42H,2-11,16-20,23-24H2,1H3.
What are the key properties of 2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 676.77 g/mol, XLogP of 7.25, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 135172668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).