[(E)-3-[4-[(3-fluoro-4-prop-2-enoyloxyphenyl)methoxy]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate

C24H23FO6 — CID 118881567

IUPAC[(E)-3-[4-[(3-fluoro-4-prop-2-enoyloxyphenyl)methoxy]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(COc2ccc(O/C(C)=C(\C)OC(=O)C(=C)C)cc2)cc1F
InChIInChI=1S/C24H23FO6/c1-6-23(26)31-22-12-7-18(13-21(22)25)14-28-19-8-10-20(11-9-19)29-16(4)17(5)30-24(27)15(2)3/h6-13H,1-2,14H2,3-5H3/b17-16+
InChIKeyOAXRZOCKAAQPHT-WUKNDPDISA-N
MW426.44 g/mol
LogP5.25
Rot. Bonds9

About [(E)-3-[4-[(3-fluoro-4-prop-2-enoyloxyphenyl)methoxy]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate

[(E)-3-[4-[(3-fluoro-4-prop-2-enoyloxyphenyl)methoxy]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate (PubChem CID 118881567) has the molecular formula C24H23FO6 and a molecular weight of 426.44 g/mol. Its IUPAC name is [(E)-3-[4-[(3-fluoro-4-prop-2-enoyloxyphenyl)methoxy]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(E)-3-[4-[(3-fluoro-4-prop-2-enoyloxyphenyl)methoxy]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate
PubChem CID118881567
Molecular FormulaC24H23FO6
Molecular Weight426.44 g/mol
Exact Mass426.15
IUPAC Name[(E)-3-[4-[(3-fluoro-4-prop-2-enoyloxyphenyl)methoxy]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(COc2ccc(O/C(C)=C(\C)OC(=O)C(=C)C)cc2)cc1F
InChIInChI=1S/C24H23FO6/c1-6-23(26)31-22-12-7-18(13-21(22)25)14-28-19-8-10-20(11-9-19)29-16(4)17(5)30-24(27)15(2)3/h6-13H,1-2,14H2,3-5H3/b17-16+
InChIKeyOAXRZOCKAAQPHT-WUKNDPDISA-N
XLogP5.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[4-[4-[[4-(4-prop-2-enoyloxyphenyl)phenoxy]methyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219776
[4-[4-[[4-(4-prop-2-enoyloxyphenyl)phenyl]methoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628388
[2-fluoro-4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660275
[4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 118458206
[4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 67892187
(6-prop-2-enoyloxynaphthalen-2-yl)methyl 2-methylprop-2-enoate
CID 91028345
ethane;[4-[[4-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2-methylprop-2-enoate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]propan-2-yl]phenyl] 2-methylprop-2-enoate;[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl] 2-methylprop-2-enoate;[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl] prop-2-enoate;[4-[2-(4-prop-2-enoyloxyphenoxy)propan-2-yl]phenyl] 2-methylprop-2-enoate;[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl] 2-methylprop-2-enoate;[4-[2-(4-prop-2-enoyloxyphenyl)propan-2-yloxy]phenyl] 2-methylprop-2-enoate
CID 161003979
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] 2-methylprop-2-enoate
CID 89309007
[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330088
[4-[4-[[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]methoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628430
[4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate
CID 134370010
[4-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]phenyl] 2-methylprop-2-enoate
CID 155241279

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[4-[(3-fluoro-4-prop-2-enoyloxyphenyl)methoxy]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [(E)-3-[4-[(3-fluoro-4-prop-2-enoyloxyphenyl)methoxy]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate (CID 118881567) is [(E)-3-[4-[(3-fluoro-4-prop-2-enoyloxyphenyl)methoxy]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(E)-3-[4-[(3-fluoro-4-prop-2-enoyloxyphenyl)methoxy]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(E)-3-[4-[(3-fluoro-4-prop-2-enoyloxyphenyl)methoxy]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(COc2ccc(O/C(C)=C(\C)OC(=O)C(=C)C)cc2)cc1F.
What is the InChIKey of [(E)-3-[4-[(3-fluoro-4-prop-2-enoyloxyphenyl)methoxy]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate?
The InChIKey is OAXRZOCKAAQPHT-WUKNDPDISA-N. The full InChI is InChI=1S/C24H23FO6/c1-6-23(26)31-22-12-7-18(13-21(22)25)14-28-19-8-10-20(11-9-19)29-16(4)17(5)30-24(27)15(2)3/h6-13H,1-2,14H2,3-5H3/b17-16+.
What are the key properties of [(E)-3-[4-[(3-fluoro-4-prop-2-enoyloxyphenyl)methoxy]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate?
[(E)-3-[4-[(3-fluoro-4-prop-2-enoyloxyphenyl)methoxy]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate has a molecular weight of 426.44 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[4-[(3-fluoro-4-prop-2-enoyloxyphenyl)methoxy]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 118881567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).