[(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate

C56H40F2O13 — CID 118605874

IUPAC[(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2c(/C=C/OC(=O)C(=C)C)cc(C#Cc3ccc(/C=C/COc4ccc(C#COC(=O)C(=C)F)cc4)c(OC(=O)C(=C)C)c3)cc2OC(=O)C(=C)F)c(OC(=O)C(=C)C)c1
InChIInChI=1S/C56H40F2O13/c1-10-51(59)68-46-23-19-43(49(33-46)70-54(62)36(6)7)20-24-47-44(26-29-66-52(60)34(2)3)30-41(32-50(47)71-56(64)38(9)58)14-13-40-15-18-42(48(31-40)69-53(61)35(4)5)12-11-27-65-45-21-16-39(17-22-45)25-28-67-55(63)37(8)57/h10-12,15-19,21-23,26,29-33H,1-2,4,6,8-9,27H2,3,5,7H3/b12-11+,29-26+
InChIKeyCXAXEVZTFOIDBM-LPQTUIKVSA-N
MW958.92 g/mol
LogP9.45
Rot. Bonds16

About [(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate

[(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate (PubChem CID 118605874) has the molecular formula C56H40F2O13 and a molecular weight of 958.92 g/mol. Its IUPAC name is [(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate
PubChem CID118605874
Molecular FormulaC56H40F2O13
Molecular Weight958.92 g/mol
Exact Mass958.24
IUPAC Name[(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2c(/C=C/OC(=O)C(=C)C)cc(C#Cc3ccc(/C=C/COc4ccc(C#COC(=O)C(=C)F)cc4)c(OC(=O)C(=C)C)c3)cc2OC(=O)C(=C)F)c(OC(=O)C(=C)C)c1
InChIInChI=1S/C56H40F2O13/c1-10-51(59)68-46-23-19-43(49(33-46)70-54(62)36(6)7)20-24-47-44(26-29-66-52(60)34(2)3)30-41(32-50(47)71-56(64)38(9)58)14-13-40-15-18-42(48(31-40)69-53(61)35(4)5)12-11-27-65-45-21-16-39(17-22-45)25-28-67-55(63)37(8)57/h10-12,15-19,21-23,26,29-33H,1-2,4,6,8-9,27H2,3,5,7H3/b12-11+,29-26+
InChIKeyCXAXEVZTFOIDBM-LPQTUIKVSA-N
XLogP9.45
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.92
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate
CID 118605601
[2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605532
[4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605323
[5-[2-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 118605926
[3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605626
[4-[4-[2-[2-(2-fluoroprop-2-enoyloxy)-4-[3-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605921
[4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605751
[5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605589
2-[4-prop-2-enoyloxy-2-[4-(2-prop-2-enoyloxyethenyl)phenyl]-5-[2-[4-(2-prop-2-enoyloxyethenyl)phenyl]ethynyl]phenyl]ethenyl 2-methylprop-2-enoate
CID 123751698
[4-[2-[4-[2-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605588
[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605590
[4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605730

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate?
The IUPAC name of [(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate (CID 118605874) is [(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate?
The canonical SMILES for [(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(C#Cc2c(/C=C/OC(=O)C(=C)C)cc(C#Cc3ccc(/C=C/COc4ccc(C#COC(=O)C(=C)F)cc4)c(OC(=O)C(=C)C)c3)cc2OC(=O)C(=C)F)c(OC(=O)C(=C)C)c1.
What is the InChIKey of [(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate?
The InChIKey is CXAXEVZTFOIDBM-LPQTUIKVSA-N. The full InChI is InChI=1S/C56H40F2O13/c1-10-51(59)68-46-23-19-43(49(33-46)70-54(62)36(6)7)20-24-47-44(26-29-66-52(60)34(2)3)30-41(32-50(47)71-56(64)38(9)58)14-13-40-15-18-42(48(31-40)69-53(61)35(4)5)12-11-27-65-45-21-16-39(17-22-45)25-28-67-55(63)37(8)57/h10-12,15-19,21-23,26,29-33H,1-2,4,6,8-9,27H2,3,5,7H3/b12-11+,29-26+.
What are the key properties of [(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate?
[(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate has a molecular weight of 958.92 g/mol, XLogP of 9.45, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118605874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).