[4-[3,5-bis[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl] 3-fluoro-4-(5,5,5-trifluoropentyl)benzoate

C36H36F4O10 — CID 135172821

IUPAC[4-[3,5-bis[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl] 3-fluoro-4-(5,5,5-trifluoropentyl)benzoate
SMILESC=C(CO)C(=O)OCCOc1cc(OCCOC(=O)C(=C)CO)cc(-c2ccc(OC(=O)c3ccc(CCCCC(F)(F)F)c(F)c3)cc2)c1
InChIInChI=1S/C36H36F4O10/c1-23(21-41)33(43)48-15-13-46-30-17-28(18-31(20-30)47-14-16-49-34(44)24(2)22-42)25-8-10-29(11-9-25)50-35(45)27-7-6-26(32(37)19-27)5-3-4-12-36(38,39)40/h6-11,17-20,41-42H,1-5,12-16,21-22H2
InChIKeyVHTXJHCSTMFHLA-UHFFFAOYSA-N
MW704.67 g/mol
LogP5.93
Rot. Bonds19

About [4-[3,5-bis[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl] 3-fluoro-4-(5,5,5-trifluoropentyl)benzoate

[4-[3,5-bis[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl] 3-fluoro-4-(5,5,5-trifluoropentyl)benzoate (PubChem CID 135172821) has the molecular formula C36H36F4O10 and a molecular weight of 704.67 g/mol. Its IUPAC name is [4-[3,5-bis[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl] 3-fluoro-4-(5,5,5-trifluoropentyl)benzoate.

Molecular Properties

Compound Name[4-[3,5-bis[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl] 3-fluoro-4-(5,5,5-trifluoropentyl)benzoate
PubChem CID135172821
Molecular FormulaC36H36F4O10
Molecular Weight704.67 g/mol
Exact Mass704.22
IUPAC Name[4-[3,5-bis[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl] 3-fluoro-4-(5,5,5-trifluoropentyl)benzoate
SMILESC=C(CO)C(=O)OCCOc1cc(OCCOC(=O)C(=C)CO)cc(-c2ccc(OC(=O)c3ccc(CCCCC(F)(F)F)c(F)c3)cc2)c1
InChIInChI=1S/C36H36F4O10/c1-23(21-41)33(43)48-15-13-46-30-17-28(18-31(20-30)47-14-16-49-34(44)24(2)22-42)25-8-10-29(11-9-25)50-35(45)27-7-6-26(32(37)19-27)5-3-4-12-36(38,39)40/h6-11,17-20,41-42H,1-5,12-16,21-22H2
InChIKeyVHTXJHCSTMFHLA-UHFFFAOYSA-N
XLogP5.93
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.67
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247664
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
2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate
CID 134246035
[4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate
CID 139409121
2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247654
2-[3-[4-[2-[4-(3-fluoropropyl)phenyl]ethynyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134245996
[4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate
CID 153247255
2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134245675
[4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate
CID 126610402
2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164242
3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate
CID 155241468
2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 155139350

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl] 3-fluoro-4-(5,5,5-trifluoropentyl)benzoate?
The IUPAC name of [4-[3,5-bis[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl] 3-fluoro-4-(5,5,5-trifluoropentyl)benzoate (CID 135172821) is [4-[3,5-bis[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl] 3-fluoro-4-(5,5,5-trifluoropentyl)benzoate.
What is the SMILES notation for [4-[3,5-bis[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl] 3-fluoro-4-(5,5,5-trifluoropentyl)benzoate?
The canonical SMILES for [4-[3,5-bis[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl] 3-fluoro-4-(5,5,5-trifluoropentyl)benzoate is C=C(CO)C(=O)OCCOc1cc(OCCOC(=O)C(=C)CO)cc(-c2ccc(OC(=O)c3ccc(CCCCC(F)(F)F)c(F)c3)cc2)c1.
What is the InChIKey of [4-[3,5-bis[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl] 3-fluoro-4-(5,5,5-trifluoropentyl)benzoate?
The InChIKey is VHTXJHCSTMFHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F4O10/c1-23(21-41)33(43)48-15-13-46-30-17-28(18-31(20-30)47-14-16-49-34(44)24(2)22-42)25-8-10-29(11-9-25)50-35(45)27-7-6-26(32(37)19-27)5-3-4-12-36(38,39)40/h6-11,17-20,41-42H,1-5,12-16,21-22H2.
What are the key properties of [4-[3,5-bis[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl] 3-fluoro-4-(5,5,5-trifluoropentyl)benzoate?
[4-[3,5-bis[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl] 3-fluoro-4-(5,5,5-trifluoropentyl)benzoate has a molecular weight of 704.67 g/mol, XLogP of 5.93, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl] 3-fluoro-4-(5,5,5-trifluoropentyl)benzoate is sourced from PubChem (CID 135172821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).