6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate

C31H34F6O5 — CID 89253371

IUPAC6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCc1cc(F)c(C(F)(F)Oc2cc(F)c(CCCCCCOC(=O)C=C)c(F)c2)c(F)c1
InChIInChI=1S/C31H34F6O5/c1-3-28(38)40-15-11-7-5-9-13-21-17-26(34)30(27(35)18-21)31(36,37)42-22-19-24(32)23(25(33)20-22)14-10-6-8-12-16-41-29(39)4-2/h3-4,17-20H,1-2,5-16H2
InChIKeyFYDFCEUJMUYVJV-UHFFFAOYSA-N
MW600.60 g/mol
LogP8.04
Rot. Bonds19

About 6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate

6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate (PubChem CID 89253371) has the molecular formula C31H34F6O5 and a molecular weight of 600.60 g/mol. Its IUPAC name is 6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate
PubChem CID89253371
Molecular FormulaC31H34F6O5
Molecular Weight600.60 g/mol
Exact Mass600.23
IUPAC Name6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCc1cc(F)c(C(F)(F)Oc2cc(F)c(CCCCCCOC(=O)C=C)c(F)c2)c(F)c1
InChIInChI=1S/C31H34F6O5/c1-3-28(38)40-15-11-7-5-9-13-21-17-26(34)30(27(35)18-21)31(36,37)42-22-19-24(32)23(25(33)20-22)14-10-6-8-12-16-41-29(39)4-2/h3-4,17-20H,1-2,5-16H2
InChIKeyFYDFCEUJMUYVJV-UHFFFAOYSA-N
XLogP8.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.60
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate
CID 89283497
6-[4-[difluoro-[4-[6-(2-methylprop-2-enoyloxy)hexyl]phenoxy]methyl]-3,5-difluorophenyl]hexyl 2,2-dimethylpropanoate
CID 126755948
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate
CID 545786
3-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3,2-dioxaborinan-5-yl]-3,5-difluorophenoxy]propyl prop-2-enoate
CID 162582027
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
6-[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]hexyl prop-2-enoate
CID 58776316
6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate
CID 158591215
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
5-pyridin-4-ylpentyl prop-2-enoate
CID 122214790
6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate
CID 89073143

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate (CID 89253371) is 6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate is C=CC(=O)OCCCCCCc1cc(F)c(C(F)(F)Oc2cc(F)c(CCCCCCOC(=O)C=C)c(F)c2)c(F)c1.
What is the InChIKey of 6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate?
The InChIKey is FYDFCEUJMUYVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F6O5/c1-3-28(38)40-15-11-7-5-9-13-21-17-26(34)30(27(35)18-21)31(36,37)42-22-19-24(32)23(25(33)20-22)14-10-6-8-12-16-41-29(39)4-2/h3-4,17-20H,1-2,5-16H2.
What are the key properties of 6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate?
6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate has a molecular weight of 600.60 g/mol, XLogP of 8.04, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate is sourced from PubChem (CID 89253371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).