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

C35H43F3O8 — CID 135172816

IUPAC[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCOc1ccc(-c2ccc(C3CCC(CCCCC(F)(F)F)CC3)c(CC)c2)cc1OCOC(=O)C(=C)CO
InChIInChI=1S/C35H43F3O8/c1-4-26-17-28(12-14-30(26)27-10-8-25(9-11-27)7-5-6-16-35(36,37)38)29-13-15-31(43-21-45-33(41)23(2)19-39)32(18-29)44-22-46-34(42)24(3)20-40/h12-15,17-18,25,27,39-40H,2-11,16,19-22H2,1H3
InChIKeyIYKZZLFLCDWHPG-UHFFFAOYSA-N
MW648.71 g/mol
LogP7.17
Rot. Bonds17

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

[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 135172816) has the molecular formula C35H43F3O8 and a molecular weight of 648.71 g/mol. Its IUPAC name is [4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID135172816
Molecular FormulaC35H43F3O8
Molecular Weight648.71 g/mol
Exact Mass648.29
IUPAC Name[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCOc1ccc(-c2ccc(C3CCC(CCCCC(F)(F)F)CC3)c(CC)c2)cc1OCOC(=O)C(=C)CO
InChIInChI=1S/C35H43F3O8/c1-4-26-17-28(12-14-30(26)27-10-8-25(9-11-27)7-5-6-16-35(36,37)38)29-13-15-31(43-21-45-33(41)23(2)19-39)32(18-29)44-22-46-34(42)24(3)20-40/h12-15,17-18,25,27,39-40H,2-11,16,19-22H2,1H3
InChIKeyIYKZZLFLCDWHPG-UHFFFAOYSA-N
XLogP7.17
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

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
[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-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 135164178
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
[3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 161330207
[4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246070
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525274
4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 135247770
4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol
CID 142282369
[7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate
CID 135164114
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244900
[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 [4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [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) is [4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCOc1ccc(-c2ccc(C3CCC(CCCCC(F)(F)F)CC3)c(CC)c2)cc1OCOC(=O)C(=C)CO.
What is the InChIKey of [4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is IYKZZLFLCDWHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3O8/c1-4-26-17-28(12-14-30(26)27-10-8-25(9-11-27)7-5-6-16-35(36,37)38)29-13-15-31(43-21-45-33(41)23(2)19-39)32(18-29)44-22-46-34(42)24(3)20-40/h12-15,17-18,25,27,39-40H,2-11,16,19-22H2,1H3.
What are the key properties of [4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate?
[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 648.71 g/mol, XLogP of 7.17, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 135172816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).