6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate

C38H44F2O6 — CID 54436164

IUPAC6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(CCc2ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)c(F)c2F)cc1
InChIInChI=1S/C38H44F2O6/c1-3-35(41)45-27-11-7-5-9-25-43-32-20-14-29(15-21-32)13-16-31-19-24-34(38(40)37(31)39)30-17-22-33(23-18-30)44-26-10-6-8-12-28-46-36(42)4-2/h3-4,14-15,17-24H,1-2,5-13,16,25-28H2
InChIKeyWKWAZJHDGADVPU-UHFFFAOYSA-N
MW634.76 g/mol
LogP8.75
Rot. Bonds22

About 6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate

6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate (PubChem CID 54436164) has the molecular formula C38H44F2O6 and a molecular weight of 634.76 g/mol. Its IUPAC name is 6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate
PubChem CID54436164
Molecular FormulaC38H44F2O6
Molecular Weight634.76 g/mol
Exact Mass634.31
IUPAC Name6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(CCc2ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)c(F)c2F)cc1
InChIInChI=1S/C38H44F2O6/c1-3-35(41)45-27-11-7-5-9-25-43-32-20-14-29(15-21-32)13-16-31-19-24-34(38(40)37(31)39)30-17-22-33(23-18-30)44-26-10-6-8-12-28-46-36(42)4-2/h3-4,14-15,17-24H,1-2,5-13,16,25-28H2
InChIKeyWKWAZJHDGADVPU-UHFFFAOYSA-N
XLogP8.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate with MolForge

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Related Compounds

6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate
CID 89021164
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
1-[4-[3-(ethenoxymethoxy)propoxy]phenyl]-4-[2-[4-(3-ethenoxypropoxy)phenyl]ethyl]-2,3-difluorobenzene
CID 91167468
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117
6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate
CID 58776394
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
6-[4-[[4-[[4-(6-hydroxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexan-1-ol;6-[4-[[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 91409634
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate
CID 122665030
[4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 20724288

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate (CID 54436164) is 6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(CCc2ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)c(F)c2F)cc1.
What is the InChIKey of 6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is WKWAZJHDGADVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F2O6/c1-3-35(41)45-27-11-7-5-9-25-43-32-20-14-29(15-21-32)13-16-31-19-24-34(38(40)37(31)39)30-17-22-33(23-18-30)44-26-10-6-8-12-28-46-36(42)4-2/h3-4,14-15,17-24H,1-2,5-13,16,25-28H2.
What are the key properties of 6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate?
6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 634.76 g/mol, XLogP of 8.75, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 54436164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).