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

C36H41FO6 — CID 59768932

IUPAC6-[4-[3-fluoro-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)c2)cc1
InChIInChI=1S/C36H41FO6/c1-3-35(38)42-25-11-7-5-9-23-40-31-18-13-28(14-19-31)30-17-22-33(34(37)27-30)29-15-20-32(21-16-29)41-24-10-6-8-12-26-43-36(39)4-2/h3-4,13-22,27H,1-2,5-12,23-26H2
InChIKeyPQLDLCKUHHGEFC-UHFFFAOYSA-N
MW588.72 g/mol
LogP8.50
Rot. Bonds20

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

6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate (PubChem CID 59768932) has the molecular formula C36H41FO6 and a molecular weight of 588.72 g/mol. Its IUPAC name is 6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
PubChem CID59768932
Molecular FormulaC36H41FO6
Molecular Weight588.72 g/mol
Exact Mass588.29
IUPAC Name6-[4-[3-fluoro-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)c2)cc1
InChIInChI=1S/C36H41FO6/c1-3-35(38)42-25-11-7-5-9-23-40-31-18-13-28(14-19-31)30-17-22-33(34(37)27-30)29-15-20-32(21-16-29)41-24-10-6-8-12-26-43-36(39)4-2/h3-4,13-22,27H,1-2,5-12,23-26H2
InChIKeyPQLDLCKUHHGEFC-UHFFFAOYSA-N
XLogP8.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.72
LogP ≤ 58.50
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-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate
CID 122665030
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
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-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate
CID 54012328
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate
CID 59725302
3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate
CID 54164163
6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20724364
6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate
CID 58776394
6-[4-[2-fluoro-4-(12-prop-2-enylperoxyspiro[5.6]dodecan-3-yl)phenyl]phenoxy]hexyl prop-2-enoate
CID 59063281

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate (CID 59768932) is 6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[3-fluoro-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)c2)cc1.
What is the InChIKey of 6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is PQLDLCKUHHGEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FO6/c1-3-35(38)42-25-11-7-5-9-23-40-31-18-13-28(14-19-31)30-17-22-33(34(37)27-30)29-15-20-32(21-16-29)41-24-10-6-8-12-26-43-36(39)4-2/h3-4,13-22,27H,1-2,5-12,23-26H2.
What are the key properties of 6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate?
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 588.72 g/mol, XLogP of 8.50, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 59768932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).