[(E)-2-[2-fluoro-3,6-bis(2-methylprop-2-enoyloxy)-5-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]ethynyl]phenyl]prop-1-enyl] 4-(2-methylprop-2-enoyloxy)benzoate

C41H29F7O10 — CID 118612119

IUPAC[(E)-2-[2-fluoro-3,6-bis(2-methylprop-2-enoyloxy)-5-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]ethynyl]phenyl]prop-1-enyl] 4-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)O/C=C(\C)c2c(F)c(OC(=O)C(=C)C)c(C#Cc3ccc(OC(=O)C(=C)C(F)(F)F)cc3)c(C(F)(F)F)c2OC(=O)C(=C)C)cc1
InChIInChI=1S/C41H29F7O10/c1-20(2)35(49)55-28-16-12-26(13-17-28)39(53)54-19-23(7)30-32(42)33(57-36(50)21(3)4)29(31(41(46,47)48)34(30)58-37(51)22(5)6)18-11-25-9-14-27(15-10-25)56-38(52)24(8)40(43,44)45/h9-10,12-17,19H,1,3,5,8H2,2,4,6-7H3/b23-19+
InChIKeyNFJFLXMZIANZEK-FCDQGJHFSA-N
MW814.66 g/mol
LogP8.93
Rot. Bonds11

About [(E)-2-[2-fluoro-3,6-bis(2-methylprop-2-enoyloxy)-5-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]ethynyl]phenyl]prop-1-enyl] 4-(2-methylprop-2-enoyloxy)benzoate

[(E)-2-[2-fluoro-3,6-bis(2-methylprop-2-enoyloxy)-5-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]ethynyl]phenyl]prop-1-enyl] 4-(2-methylprop-2-enoyloxy)benzoate (PubChem CID 118612119) has the molecular formula C41H29F7O10 and a molecular weight of 814.66 g/mol. Its IUPAC name is [(E)-2-[2-fluoro-3,6-bis(2-methylprop-2-enoyloxy)-5-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]ethynyl]phenyl]prop-1-enyl] 4-(2-methylprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Name[(E)-2-[2-fluoro-3,6-bis(2-methylprop-2-enoyloxy)-5-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]ethynyl]phenyl]prop-1-enyl] 4-(2-methylprop-2-enoyloxy)benzoate
PubChem CID118612119
Molecular FormulaC41H29F7O10
Molecular Weight814.66 g/mol
Exact Mass814.16
IUPAC Name[(E)-2-[2-fluoro-3,6-bis(2-methylprop-2-enoyloxy)-5-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]ethynyl]phenyl]prop-1-enyl] 4-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)O/C=C(\C)c2c(F)c(OC(=O)C(=C)C)c(C#Cc3ccc(OC(=O)C(=C)C(F)(F)F)cc3)c(C(F)(F)F)c2OC(=O)C(=C)C)cc1
InChIInChI=1S/C41H29F7O10/c1-20(2)35(49)55-28-16-12-26(13-17-28)39(53)54-19-23(7)30-32(42)33(57-36(50)21(3)4)29(31(41(46,47)48)34(30)58-37(51)22(5)6)18-11-25-9-14-27(15-10-25)56-38(52)24(8)40(43,44)45/h9-10,12-17,19H,1,3,5,8H2,2,4,6-7H3/b23-19+
InChIKeyNFJFLXMZIANZEK-FCDQGJHFSA-N
XLogP8.93
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.66
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[2-fluoro-3,6-bis(2-methylprop-2-enoyloxy)-5-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]ethynyl]phenyl]prop-1-enyl] 4-(2-methylprop-2-enoyloxy)benzoate with MolForge

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Related Compounds

1-[2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(trifluoromethyl)phenyl]prop-1-en-2-yl 4-(2-methylprop-2-enoyloxy)benzoate
CID 123920803
[4-[2-[2,5-difluoro-3,6-bis(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605354
[4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[3-[3-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]-6-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 123268252
[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2,6-di(prop-2-enoyloxy)-3-(trifluoromethyl)phenyl] 4-prop-2-enoyloxybenzoate
CID 118605761
[4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605378
2-[4-[2-[5-fluoro-2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 118605447
[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
2-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate
CID 123454697
[4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118147467
[4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate
CID 150592906
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
[9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 67472329

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[2-fluoro-3,6-bis(2-methylprop-2-enoyloxy)-5-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]ethynyl]phenyl]prop-1-enyl] 4-(2-methylprop-2-enoyloxy)benzoate?
The IUPAC name of [(E)-2-[2-fluoro-3,6-bis(2-methylprop-2-enoyloxy)-5-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]ethynyl]phenyl]prop-1-enyl] 4-(2-methylprop-2-enoyloxy)benzoate (CID 118612119) is [(E)-2-[2-fluoro-3,6-bis(2-methylprop-2-enoyloxy)-5-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]ethynyl]phenyl]prop-1-enyl] 4-(2-methylprop-2-enoyloxy)benzoate.
What is the SMILES notation for [(E)-2-[2-fluoro-3,6-bis(2-methylprop-2-enoyloxy)-5-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]ethynyl]phenyl]prop-1-enyl] 4-(2-methylprop-2-enoyloxy)benzoate?
The canonical SMILES for [(E)-2-[2-fluoro-3,6-bis(2-methylprop-2-enoyloxy)-5-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]ethynyl]phenyl]prop-1-enyl] 4-(2-methylprop-2-enoyloxy)benzoate is C=C(C)C(=O)Oc1ccc(C(=O)O/C=C(\C)c2c(F)c(OC(=O)C(=C)C)c(C#Cc3ccc(OC(=O)C(=C)C(F)(F)F)cc3)c(C(F)(F)F)c2OC(=O)C(=C)C)cc1.
What is the InChIKey of [(E)-2-[2-fluoro-3,6-bis(2-methylprop-2-enoyloxy)-5-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]ethynyl]phenyl]prop-1-enyl] 4-(2-methylprop-2-enoyloxy)benzoate?
The InChIKey is NFJFLXMZIANZEK-FCDQGJHFSA-N. The full InChI is InChI=1S/C41H29F7O10/c1-20(2)35(49)55-28-16-12-26(13-17-28)39(53)54-19-23(7)30-32(42)33(57-36(50)21(3)4)29(31(41(46,47)48)34(30)58-37(51)22(5)6)18-11-25-9-14-27(15-10-25)56-38(52)24(8)40(43,44)45/h9-10,12-17,19H,1,3,5,8H2,2,4,6-7H3/b23-19+.
What are the key properties of [(E)-2-[2-fluoro-3,6-bis(2-methylprop-2-enoyloxy)-5-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]ethynyl]phenyl]prop-1-enyl] 4-(2-methylprop-2-enoyloxy)benzoate?
[(E)-2-[2-fluoro-3,6-bis(2-methylprop-2-enoyloxy)-5-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]ethynyl]phenyl]prop-1-enyl] 4-(2-methylprop-2-enoyloxy)benzoate has a molecular weight of 814.66 g/mol, XLogP of 8.93, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[2-fluoro-3,6-bis(2-methylprop-2-enoyloxy)-5-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]ethynyl]phenyl]prop-1-enyl] 4-(2-methylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 118612119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).