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

C36H40F2O6 — CID 20586877

IUPAC6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)c(F)c2F)cc1
InChIInChI=1S/C36H40F2O6/c1-3-33(39)43-25-11-7-5-9-23-41-29-17-13-27(14-18-29)31-21-22-32(36(38)35(31)37)28-15-19-30(20-16-28)42-24-10-6-8-12-26-44-34(40)4-2/h3-4,13-22H,1-2,5-12,23-26H2
InChIKeyUYQHIVOPSFJQEH-UHFFFAOYSA-N
MW606.71 g/mol
LogP8.64
Rot. Bonds20

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

6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate (PubChem CID 20586877) has the molecular formula C36H40F2O6 and a molecular weight of 606.71 g/mol. Its IUPAC name is 6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
PubChem CID20586877
Molecular FormulaC36H40F2O6
Molecular Weight606.71 g/mol
Exact Mass606.28
IUPAC Name6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)c(F)c2F)cc1
InChIInChI=1S/C36H40F2O6/c1-3-33(39)43-25-11-7-5-9-23-41-29-17-13-27(14-18-29)31-21-22-32(36(38)35(31)37)28-15-19-30(20-16-28)42-24-10-6-8-12-26-44-34(40)4-2/h3-4,13-22H,1-2,5-12,23-26H2
InChIKeyUYQHIVOPSFJQEH-UHFFFAOYSA-N
XLogP8.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 58.64
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'}

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Related Compounds

6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 54436164
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
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-[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-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate
CID 59725302
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate (CID 20586877) is 6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)c(F)c2F)cc1.
What is the InChIKey of 6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is UYQHIVOPSFJQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2O6/c1-3-33(39)43-25-11-7-5-9-23-41-29-17-13-27(14-18-29)31-21-22-32(36(38)35(31)37)28-15-19-30(20-16-28)42-24-10-6-8-12-26-44-34(40)4-2/h3-4,13-22H,1-2,5-12,23-26H2.
What are the key properties of 6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate?
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 606.71 g/mol, XLogP of 8.64, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 20586877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).