6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate

C36H37FO6 — CID 134215117

IUPAC6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(C#Cc3ccc(OCCCCOC(=O)C=C)cc3)cc2F)cc1
InChIInChI=1S/C36H37FO6/c1-3-35(38)42-25-8-6-5-7-23-40-32-20-16-30(17-21-32)33-22-15-29(27-34(33)37)12-11-28-13-18-31(19-14-28)41-24-9-10-26-43-36(39)4-2/h3-4,13-22,27H,1-2,5-10,23-26H2
InChIKeyQZEKGYYUNILWLQ-UHFFFAOYSA-N
MW584.68 g/mol
LogP7.45
Rot. Bonds17

About 6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate

6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate (PubChem CID 134215117) has the molecular formula C36H37FO6 and a molecular weight of 584.68 g/mol. Its IUPAC name is 6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
PubChem CID134215117
Molecular FormulaC36H37FO6
Molecular Weight584.68 g/mol
Exact Mass584.26
IUPAC Name6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(C#Cc3ccc(OCCCCOC(=O)C=C)cc3)cc2F)cc1
InChIInChI=1S/C36H37FO6/c1-3-35(38)42-25-8-6-5-7-23-40-32-20-16-30(17-21-32)33-22-15-29(27-34(33)37)12-11-28-13-18-31(19-14-28)41-24-9-10-26-43-36(39)4-2/h3-4,13-22,27H,1-2,5-10,23-26H2
InChIKeyQZEKGYYUNILWLQ-UHFFFAOYSA-N
XLogP7.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 57.45
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate with MolForge

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Related Compounds

6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate
CID 122665030
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
CID 59872048
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate
CID 54012328
6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate
CID 163946248
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate (CID 134215117) is 6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(-c2ccc(C#Cc3ccc(OCCCCOC(=O)C=C)cc3)cc2F)cc1.
What is the InChIKey of 6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is QZEKGYYUNILWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FO6/c1-3-35(38)42-25-8-6-5-7-23-40-32-20-16-30(17-21-32)33-22-15-29(27-34(33)37)12-11-28-13-18-31(19-14-28)41-24-9-10-26-43-36(39)4-2/h3-4,13-22,27H,1-2,5-10,23-26H2.
What are the key properties of 6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate?
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 584.68 g/mol, XLogP of 7.45, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 134215117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).