6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate

C37H40F2O8 — CID 58776394

IUPAC6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)c3c2OC(F)(F)O3)cc1
InChIInChI=1S/C37H40F2O8/c1-3-33(40)44-25-11-7-5-9-23-42-29-17-13-27(14-18-29)31-21-22-32(36-35(31)46-37(38,39)47-36)28-15-19-30(20-16-28)43-24-10-6-8-12-26-45-34(41)4-2/h3-4,13-22H,1-2,5-12,23-26H2
InChIKeyFRHZYQOXSJNLQR-UHFFFAOYSA-N
MW650.72 g/mol
LogP8.68
Rot. Bonds20

About 6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate

6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate (PubChem CID 58776394) has the molecular formula C37H40F2O8 and a molecular weight of 650.72 g/mol. Its IUPAC name is 6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate
PubChem CID58776394
Molecular FormulaC37H40F2O8
Molecular Weight650.72 g/mol
Exact Mass650.27
IUPAC Name6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)c3c2OC(F)(F)O3)cc1
InChIInChI=1S/C37H40F2O8/c1-3-33(40)44-25-11-7-5-9-23-42-29-17-13-27(14-18-29)31-21-22-32(36-35(31)46-37(38,39)47-36)28-15-19-30(20-16-28)43-24-10-6-8-12-26-45-34(41)4-2/h3-4,13-22H,1-2,5-12,23-26H2
InChIKeyFRHZYQOXSJNLQR-UHFFFAOYSA-N
XLogP8.68
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.72
LogP ≤ 58.68
H-Bond Donors ≤ 50
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'}

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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
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
[4-[4-[[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 58776212
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
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-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 54436164
bis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate
CID 58776408
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate (CID 58776394) is 6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)c3c2OC(F)(F)O3)cc1.
What is the InChIKey of 6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate?
The InChIKey is FRHZYQOXSJNLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F2O8/c1-3-33(40)44-25-11-7-5-9-23-42-29-17-13-27(14-18-29)31-21-22-32(36-35(31)46-37(38,39)47-36)28-15-19-30(20-16-28)43-24-10-6-8-12-26-45-34(41)4-2/h3-4,13-22H,1-2,5-12,23-26H2.
What are the key properties of 6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate?
6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate has a molecular weight of 650.72 g/mol, XLogP of 8.68, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 58776394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).