6-[5-[2,3-difluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-dioxan-2-yl]hexyl prop-2-enoate

C28H38F2O7 — CID 145217143

IUPAC6-[5-[2,3-difluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-dioxan-2-yl]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C2COC(CCCCCCOC(=O)C=C)OC2)c(F)c1F
InChIInChI=1S/C28H38F2O7/c1-3-24(31)34-17-11-6-5-9-13-26-36-19-21(20-37-26)22-14-15-23(28(30)27(22)29)33-16-10-7-8-12-18-35-25(32)4-2/h3-4,14-15,21,26H,1-2,5-13,16-20H2
InChIKeyZKLKHLCOEVSZJI-UHFFFAOYSA-N
MW524.60 g/mol
LogP5.77
Rot. Bonds18

About 6-[5-[2,3-difluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-dioxan-2-yl]hexyl prop-2-enoate

6-[5-[2,3-difluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-dioxan-2-yl]hexyl prop-2-enoate (PubChem CID 145217143) has the molecular formula C28H38F2O7 and a molecular weight of 524.60 g/mol. Its IUPAC name is 6-[5-[2,3-difluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-dioxan-2-yl]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[5-[2,3-difluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-dioxan-2-yl]hexyl prop-2-enoate
PubChem CID145217143
Molecular FormulaC28H38F2O7
Molecular Weight524.60 g/mol
Exact Mass524.26
IUPAC Name6-[5-[2,3-difluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-dioxan-2-yl]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C2COC(CCCCCCOC(=O)C=C)OC2)c(F)c1F
InChIInChI=1S/C28H38F2O7/c1-3-24(31)34-17-11-6-5-9-13-26-36-19-21(20-37-26)22-14-15-23(28(30)27(22)29)33-16-10-7-8-12-18-35-25(32)4-2/h3-4,14-15,21,26H,1-2,5-13,16-20H2
InChIKeyZKLKHLCOEVSZJI-UHFFFAOYSA-N
XLogP5.77
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane
CID 67736986
2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
CID 67737207
[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]phenyl] 2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxole-4-carboxylate
CID 59513030
3-[2-[2,3-difluoro-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate
CID 145217169
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
5-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]-1,3-dioxan-5-yl]pentyl prop-2-enoate
CID 20607645
6-(oxiran-2-ylmethoxy)hexyl prop-2-enoate
CID 87786721
6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate
CID 145217211
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-[4-hydroxy-2-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate
CID 121338867
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733937

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2,3-difluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-dioxan-2-yl]hexyl prop-2-enoate?
The IUPAC name of 6-[5-[2,3-difluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-dioxan-2-yl]hexyl prop-2-enoate (CID 145217143) is 6-[5-[2,3-difluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-dioxan-2-yl]hexyl prop-2-enoate.
What is the SMILES notation for 6-[5-[2,3-difluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-dioxan-2-yl]hexyl prop-2-enoate?
The canonical SMILES for 6-[5-[2,3-difluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-dioxan-2-yl]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(C2COC(CCCCCCOC(=O)C=C)OC2)c(F)c1F.
What is the InChIKey of 6-[5-[2,3-difluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-dioxan-2-yl]hexyl prop-2-enoate?
The InChIKey is ZKLKHLCOEVSZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2O7/c1-3-24(31)34-17-11-6-5-9-13-26-36-19-21(20-37-26)22-14-15-23(28(30)27(22)29)33-16-10-7-8-12-18-35-25(32)4-2/h3-4,14-15,21,26H,1-2,5-13,16-20H2.
What are the key properties of 6-[5-[2,3-difluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-dioxan-2-yl]hexyl prop-2-enoate?
6-[5-[2,3-difluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-dioxan-2-yl]hexyl prop-2-enoate has a molecular weight of 524.60 g/mol, XLogP of 5.77, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2,3-difluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-dioxan-2-yl]hexyl prop-2-enoate is sourced from PubChem (CID 145217143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).