6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate

C44H47FO11 — CID 20724364

IUPAC6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(OCOc2ccc(-c3ccc(OCCCCCCOC(=O)c4ccc(OCCCOC(=O)C=C)cc4)cc3)cc2F)cc1
InChIInChI=1S/C44H47FO11/c1-3-42(46)52-29-9-27-50-37-18-13-34(14-19-37)44(48)54-26-8-6-5-7-25-49-36-16-11-33(12-17-36)35-15-24-41(40(45)31-35)56-32-55-39-22-20-38(21-23-39)51-28-10-30-53-43(47)4-2/h3-4,11-24,31H,1-2,5-10,25-30,32H2
InChIKeyAPGROIZSMBEETA-UHFFFAOYSA-N
MW770.85 g/mol
LogP8.70
Rot. Bonds26

About 6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate

6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 20724364) has the molecular formula C44H47FO11 and a molecular weight of 770.85 g/mol. Its IUPAC name is 6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

Compound Name6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate
PubChem CID20724364
Molecular FormulaC44H47FO11
Molecular Weight770.85 g/mol
Exact Mass770.31
IUPAC Name6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(OCOc2ccc(-c3ccc(OCCCCCCOC(=O)c4ccc(OCCCOC(=O)C=C)cc4)cc3)cc2F)cc1
InChIInChI=1S/C44H47FO11/c1-3-42(46)52-29-9-27-50-37-18-13-34(14-19-37)44(48)54-26-8-6-5-7-25-49-36-16-11-33(12-17-36)35-15-24-41(40(45)31-35)56-32-55-39-22-20-38(21-23-39)51-28-10-30-53-43(47)4-2/h3-4,11-24,31H,1-2,5-10,25-30,32H2
InChIKeyAPGROIZSMBEETA-UHFFFAOYSA-N
XLogP8.70
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.85
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133
[2,5-difluoro-4-[4-(15-prop-2-enoyloxypentadecoxy)benzoyl]oxyphenyl] 4-(15-prop-2-enoyloxypentadecoxy)benzoate
CID 159457883
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 20724288
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
CID 121338809
[3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 159737223

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate?
The IUPAC name of 6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate (CID 20724364) is 6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate.
What is the SMILES notation for 6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate?
The canonical SMILES for 6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)OCCCOc1ccc(OCOc2ccc(-c3ccc(OCCCCCCOC(=O)c4ccc(OCCCOC(=O)C=C)cc4)cc3)cc2F)cc1.
What is the InChIKey of 6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate?
The InChIKey is APGROIZSMBEETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47FO11/c1-3-42(46)52-29-9-27-50-37-18-13-34(14-19-37)44(48)54-26-8-6-5-7-25-49-36-16-11-33(12-17-36)35-15-24-41(40(45)31-35)56-32-55-39-22-20-38(21-23-39)51-28-10-30-53-43(47)4-2/h3-4,11-24,31H,1-2,5-10,25-30,32H2.
What are the key properties of 6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate?
6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 770.85 g/mol, XLogP of 8.70, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 20724364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).