[4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate

C42H37FO8 — CID 130280784

IUPAC[4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(OC(=O)C(C)C)c(OC(=O)C(=C)C)c4)cc3)c(F)c2)cc1OC(=O)C(=C)C
InChIInChI=1S/C42H37FO8/c1-24(2)39(44)48-35-19-17-32(22-37(35)50-41(46)26(5)6)29-12-9-28(10-13-29)11-14-30-15-16-31(21-34(30)43)33-18-20-36(49-40(45)25(3)4)38(23-33)51-42(47)27(7)8/h9-24H,3,5,7H2,1-2,4,6,8H3/b14-11+
InChIKeyUBPQLGVTBFMUKL-SDNWHVSQSA-N
MW688.75 g/mol
LogP9.34
Rot. Bonds12

About [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate

[4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate (PubChem CID 130280784) has the molecular formula C42H37FO8 and a molecular weight of 688.75 g/mol. Its IUPAC name is [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
PubChem CID130280784
Molecular FormulaC42H37FO8
Molecular Weight688.75 g/mol
Exact Mass688.25
IUPAC Name[4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(OC(=O)C(C)C)c(OC(=O)C(=C)C)c4)cc3)c(F)c2)cc1OC(=O)C(=C)C
InChIInChI=1S/C42H37FO8/c1-24(2)39(44)48-35-19-17-32(22-37(35)50-41(46)26(5)6)29-12-9-28(10-13-29)11-14-30-15-16-31(21-34(30)43)33-18-20-36(49-40(45)25(3)4)38(23-33)51-42(47)27(7)8/h9-24H,3,5,7H2,1-2,4,6,8H3/b14-11+
InChIKeyUBPQLGVTBFMUKL-SDNWHVSQSA-N
XLogP9.34
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.75
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
CID 130281135
[4-[(E)-2-[3-fluoro-4-[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylpropanoate
CID 138525541
[4-[3-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
CID 138462496
[4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 123579175
[4-[2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]ethenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 123707280
[4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate
CID 126621373
[2-[4-(2-methylprop-2-enoyloxy)phenyl]-5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylpropanoate
CID 144772065
[2-fluoro-4-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 118147418
[5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate
CID 118907630
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate
CID 118907637
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 123770699

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate?
The IUPAC name of [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate (CID 130280784) is [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate is C=C(C)C(=O)Oc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(OC(=O)C(C)C)c(OC(=O)C(=C)C)c4)cc3)c(F)c2)cc1OC(=O)C(=C)C.
What is the InChIKey of [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate?
The InChIKey is UBPQLGVTBFMUKL-SDNWHVSQSA-N. The full InChI is InChI=1S/C42H37FO8/c1-24(2)39(44)48-35-19-17-32(22-37(35)50-41(46)26(5)6)29-12-9-28(10-13-29)11-14-30-15-16-31(21-34(30)43)33-18-20-36(49-40(45)25(3)4)38(23-33)51-42(47)27(7)8/h9-24H,3,5,7H2,1-2,4,6,8H3/b14-11+.
What are the key properties of [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate?
[4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate has a molecular weight of 688.75 g/mol, XLogP of 9.34, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate is sourced from PubChem (CID 130280784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).