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

C36H31FO8 — CID 123707280

IUPAC[4-[2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]ethenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C=Cc2ccc(-c3ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c3)c(F)c2)cc1OC(=O)C(=C)C
InChIInChI=1S/C36H31FO8/c1-20(2)33(38)42-29-15-12-25(18-31(29)44-35(40)22(5)6)10-9-24-11-14-27(28(37)17-24)26-13-16-30(43-34(39)21(3)4)32(19-26)45-36(41)23(7)8/h9-19H,1,3,5,7H2,2,4,6,8H3
InChIKeyDKIRRMKNESOWAQ-UHFFFAOYSA-N
MW610.63 g/mol
LogP7.59
Rot. Bonds11

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

[4-[2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]ethenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (PubChem CID 123707280) has the molecular formula C36H31FO8 and a molecular weight of 610.63 g/mol. Its IUPAC name is [4-[2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]ethenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]ethenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
PubChem CID123707280
Molecular FormulaC36H31FO8
Molecular Weight610.63 g/mol
Exact Mass610.20
IUPAC Name[4-[2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]ethenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C=Cc2ccc(-c3ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c3)c(F)c2)cc1OC(=O)C(=C)C
InChIInChI=1S/C36H31FO8/c1-20(2)33(38)42-29-15-12-25(18-31(29)44-35(40)22(5)6)10-9-24-11-14-27(28(37)17-24)26-13-16-30(43-34(39)21(3)4)32(19-26)45-36(41)23(7)8/h9-19H,1,3,5,7H2,2,4,6,8H3
InChIKeyDKIRRMKNESOWAQ-UHFFFAOYSA-N
XLogP7.59
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 57.59
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-[2-fluoro-4-[3-(2-methylprop-2-enoyloxy)-4-prop-1-en-2-ylphenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 155372271
[4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 130281039
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 130280856
[2-fluoro-4-(2-fluorophenyl)phenyl] 2-methylprop-2-enoate
CID 138567323
[4-[3-fluoro-4-[4-(3-methyl-2-oxobut-3-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-methoxyphenyl] 2-methylprop-2-enoate
CID 170075434
[2-fluoro-4-(2-fluoro-4-prop-1-en-2-ylphenyl)phenyl] 2-methylprop-2-enoate
CID 129059905
[4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 126748286
[2-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-5-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-[(E)-2-methylbut-2-enoyl]oxyphenyl]phenyl] (E)-2-methylbut-2-enoate
CID 118907394
[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-[3-fluoro-4-(3-formyloxyphenyl)phenyl]-2-formyloxyphenyl] 2-methylprop-2-enoate
CID 138567404
[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
[4-[3-fluoro-4-[4-(2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 170075417

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]ethenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [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) is [4-[2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]ethenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]ethenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]ethenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C=Cc2ccc(-c3ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c3)c(F)c2)cc1OC(=O)C(=C)C.
What is the InChIKey of [4-[2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]ethenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The InChIKey is DKIRRMKNESOWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FO8/c1-20(2)33(38)42-29-15-12-25(18-31(29)44-35(40)22(5)6)10-9-24-11-14-27(28(37)17-24)26-13-16-30(43-34(39)21(3)4)32(19-26)45-36(41)23(7)8/h9-19H,1,3,5,7H2,2,4,6,8H3.
What are the key properties of [4-[2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]ethenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
[4-[2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]ethenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate has a molecular weight of 610.63 g/mol, XLogP of 7.59, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]ethenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 123707280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).