[3-fluoro-4-[(E)-3-[4-(2-fluoroprop-2-enoyloxy)phenoxy]-3-hydroxyprop-1-enyl]phenyl] 2-(methoxymethyl)prop-2-enoate

C23H20F2O7 — CID 155215474

IUPAC[3-fluoro-4-[(E)-3-[4-(2-fluoroprop-2-enoyloxy)phenoxy]-3-hydroxyprop-1-enyl]phenyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(F)C(=O)Oc1ccc(OC(O)/C=C/c2ccc(OC(=O)C(=C)COC)cc2F)cc1
InChIInChI=1S/C23H20F2O7/c1-14(13-29-3)22(27)32-19-6-4-16(20(25)12-19)5-11-21(26)30-17-7-9-18(10-8-17)31-23(28)15(2)24/h4-12,21,26H,1-2,13H2,3H3/b11-5+
InChIKeyMCIDSWSCJYPDAK-VZUCSPMQSA-N
MW446.40 g/mol
LogP3.73
Rot. Bonds10

About [3-fluoro-4-[(E)-3-[4-(2-fluoroprop-2-enoyloxy)phenoxy]-3-hydroxyprop-1-enyl]phenyl] 2-(methoxymethyl)prop-2-enoate

[3-fluoro-4-[(E)-3-[4-(2-fluoroprop-2-enoyloxy)phenoxy]-3-hydroxyprop-1-enyl]phenyl] 2-(methoxymethyl)prop-2-enoate (PubChem CID 155215474) has the molecular formula C23H20F2O7 and a molecular weight of 446.40 g/mol. Its IUPAC name is [3-fluoro-4-[(E)-3-[4-(2-fluoroprop-2-enoyloxy)phenoxy]-3-hydroxyprop-1-enyl]phenyl] 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-fluoro-4-[(E)-3-[4-(2-fluoroprop-2-enoyloxy)phenoxy]-3-hydroxyprop-1-enyl]phenyl] 2-(methoxymethyl)prop-2-enoate
PubChem CID155215474
Molecular FormulaC23H20F2O7
Molecular Weight446.40 g/mol
Exact Mass446.12
IUPAC Name[3-fluoro-4-[(E)-3-[4-(2-fluoroprop-2-enoyloxy)phenoxy]-3-hydroxyprop-1-enyl]phenyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(F)C(=O)Oc1ccc(OC(O)/C=C/c2ccc(OC(=O)C(=C)COC)cc2F)cc1
InChIInChI=1S/C23H20F2O7/c1-14(13-29-3)22(27)32-19-6-4-16(20(25)12-19)5-11-21(26)30-17-7-9-18(10-8-17)31-23(28)15(2)24/h4-12,21,26H,1-2,13H2,3H3/b11-5+
InChIKeyMCIDSWSCJYPDAK-VZUCSPMQSA-N
XLogP3.73
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[(E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)-1-hydroxyprop-2-enoxy]phenyl]ethyl prop-2-enoate
CID 138706886
[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-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 155139350
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146704143
[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-[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
[5-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-4-(2-methylidenebutanoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylidenebutanoate
CID 118907455
[2-(4-fluorophenoxy)-2-oxoethyl] 2-(methoxymethyl)prop-2-enoate
CID 167657440
[4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 118975504
1-ethenyl-2-fluoro-4-propan-2-yloxybenzene
CID 175665867
2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 138706883
[4-[(E)-2-[3-fluoro-4-[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylpropanoate
CID 138525541

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(E)-3-[4-(2-fluoroprop-2-enoyloxy)phenoxy]-3-hydroxyprop-1-enyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The IUPAC name of [3-fluoro-4-[(E)-3-[4-(2-fluoroprop-2-enoyloxy)phenoxy]-3-hydroxyprop-1-enyl]phenyl] 2-(methoxymethyl)prop-2-enoate (CID 155215474) is [3-fluoro-4-[(E)-3-[4-(2-fluoroprop-2-enoyloxy)phenoxy]-3-hydroxyprop-1-enyl]phenyl] 2-(methoxymethyl)prop-2-enoate.
What is the SMILES notation for [3-fluoro-4-[(E)-3-[4-(2-fluoroprop-2-enoyloxy)phenoxy]-3-hydroxyprop-1-enyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The canonical SMILES for [3-fluoro-4-[(E)-3-[4-(2-fluoroprop-2-enoyloxy)phenoxy]-3-hydroxyprop-1-enyl]phenyl] 2-(methoxymethyl)prop-2-enoate is C=C(F)C(=O)Oc1ccc(OC(O)/C=C/c2ccc(OC(=O)C(=C)COC)cc2F)cc1.
What is the InChIKey of [3-fluoro-4-[(E)-3-[4-(2-fluoroprop-2-enoyloxy)phenoxy]-3-hydroxyprop-1-enyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The InChIKey is MCIDSWSCJYPDAK-VZUCSPMQSA-N. The full InChI is InChI=1S/C23H20F2O7/c1-14(13-29-3)22(27)32-19-6-4-16(20(25)12-19)5-11-21(26)30-17-7-9-18(10-8-17)31-23(28)15(2)24/h4-12,21,26H,1-2,13H2,3H3/b11-5+.
What are the key properties of [3-fluoro-4-[(E)-3-[4-(2-fluoroprop-2-enoyloxy)phenoxy]-3-hydroxyprop-1-enyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
[3-fluoro-4-[(E)-3-[4-(2-fluoroprop-2-enoyloxy)phenoxy]-3-hydroxyprop-1-enyl]phenyl] 2-(methoxymethyl)prop-2-enoate has a molecular weight of 446.40 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(E)-3-[4-(2-fluoroprop-2-enoyloxy)phenoxy]-3-hydroxyprop-1-enyl]phenyl] 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 155215474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).