2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate

C24H25FO7 — CID 155139350

IUPAC2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
SMILESC=C(COC)C(=O)OCCOc1ccc(-c2ccc(OC(=O)C(=C)COC)cc2)c(F)c1
InChIInChI=1S/C24H25FO7/c1-16(14-28-3)23(26)31-12-11-30-20-9-10-21(22(25)13-20)18-5-7-19(8-6-18)32-24(27)17(2)15-29-4/h5-10,13H,1-2,11-12,14-15H2,3-4H3
InChIKeyVLMYWNSOQBGNNN-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.73
Rot. Bonds12

About 2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate

2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate (PubChem CID 155139350) has the molecular formula C24H25FO7 and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
PubChem CID155139350
Molecular FormulaC24H25FO7
Molecular Weight444.46 g/mol
Exact Mass444.16
IUPAC Name2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
SMILESC=C(COC)C(=O)OCCOc1ccc(-c2ccc(OC(=O)C(=C)COC)cc2)c(F)c1
InChIInChI=1S/C24H25FO7/c1-16(14-28-3)23(26)31-12-11-30-20-9-10-21(22(25)13-20)18-5-7-19(8-6-18)32-24(27)17(2)15-29-4/h5-10,13H,1-2,11-12,14-15H2,3-4H3
InChIKeyVLMYWNSOQBGNNN-UHFFFAOYSA-N
XLogP3.73
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 149008109
[4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 148814539
2-[4-[2-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 146668933
2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 147073811
2-[4-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027213
[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668165
2-[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]-3-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 146668979
[4-[5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668927
2-[3-fluoro-4-[3-fluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027207
2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 135247557
[4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668868
[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146669142

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate?
The IUPAC name of 2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate (CID 155139350) is 2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate.
What is the SMILES notation for 2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate?
The canonical SMILES for 2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate is C=C(COC)C(=O)OCCOc1ccc(-c2ccc(OC(=O)C(=C)COC)cc2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate?
The InChIKey is VLMYWNSOQBGNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO7/c1-16(14-28-3)23(26)31-12-11-30-20-9-10-21(22(25)13-20)18-5-7-19(8-6-18)32-24(27)17(2)15-29-4/h5-10,13H,1-2,11-12,14-15H2,3-4H3.
What are the key properties of 2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate?
2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate has a molecular weight of 444.46 g/mol, XLogP of 3.73, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 155139350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).