[4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate

C22H21FO6 — CID 134370010

IUPAC[4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(OCCOc2ccc(OC(=O)C(=C)C)cc2F)cc1
InChIInChI=1S/C22H21FO6/c1-14(2)21(24)28-17-7-5-16(6-8-17)26-11-12-27-20-10-9-18(13-19(20)23)29-22(25)15(3)4/h5-10,13H,1,3,11-12H2,2,4H3
InChIKeyLBOIZOWKLFQSLF-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.25
Rot. Bonds9

About [4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate

[4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate (PubChem CID 134370010) has the molecular formula C22H21FO6 and a molecular weight of 400.40 g/mol. Its IUPAC name is [4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate
PubChem CID134370010
Molecular FormulaC22H21FO6
Molecular Weight400.40 g/mol
Exact Mass400.13
IUPAC Name[4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(OCCOc2ccc(OC(=O)C(=C)C)cc2F)cc1
InChIInChI=1S/C22H21FO6/c1-14(2)21(24)28-17-7-5-16(6-8-17)26-11-12-27-20-10-9-18(13-19(20)23)29-22(25)15(3)4/h5-10,13H,1,3,11-12H2,2,4H3
InChIKeyLBOIZOWKLFQSLF-UHFFFAOYSA-N
XLogP4.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[2,6-difluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethoxy]-3-fluorophenyl] 2-methylprop-2-enoate
CID 138636445
2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 147073811
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 157155566
[3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate
CID 20548978
2-[4-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027213
[3-fluoro-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330090
[4-[3,4-bis[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]phenyl]-3-fluorophenyl] 2-methylprop-2-enoate
CID 126552104
[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
CID 157390432
[3-fluoro-4-[4-(2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 146620506
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate
CID 145418981
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate (CID 134370010) is [4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(OCCOc2ccc(OC(=O)C(=C)C)cc2F)cc1.
What is the InChIKey of [4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate?
The InChIKey is LBOIZOWKLFQSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO6/c1-14(2)21(24)28-17-7-5-16(6-8-17)26-11-12-27-20-10-9-18(13-19(20)23)29-22(25)15(3)4/h5-10,13H,1,3,11-12H2,2,4H3.
What are the key properties of [4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate?
[4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate has a molecular weight of 400.40 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134370010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).