[3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate

C23H21FO6 — CID 118181749

IUPAC[3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)cc2)c(F)c1
InChIInChI=1S/C23H21FO6/c1-14(2)22(26)28-12-11-21(25)29-18-9-10-19(20(24)13-18)16-5-7-17(8-6-16)30-23(27)15(3)4/h5-10,13H,1,3,11-12H2,2,4H3
InChIKeyDVASBKYYSZNCGK-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.39
Rot. Bonds8

About [3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate

[3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 118181749) has the molecular formula C23H21FO6 and a molecular weight of 412.41 g/mol. Its IUPAC name is [3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID118181749
Molecular FormulaC23H21FO6
Molecular Weight412.41 g/mol
Exact Mass412.13
IUPAC Name[3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)cc2)c(F)c1
InChIInChI=1S/C23H21FO6/c1-14(2)22(26)28-12-11-21(25)29-18-9-10-19(20(24)13-18)16-5-7-17(8-6-16)30-23(27)15(3)4/h5-10,13H,1,3,11-12H2,2,4H3
InChIKeyDVASBKYYSZNCGK-UHFFFAOYSA-N
XLogP4.39
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
CID 157390432
[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 146508311
2-[4-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027213
[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
CID 126514909
[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660267
[3-[4-[3-(4-methylphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126738409
[3-fluoro-4-[4-(2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 146620506
[4-[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 147470296
[3-[4-(4-methoxyphenyl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126585525
[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 134268782
2-[3-fluoro-4-[3-fluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027207
[4-[2-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 126595774

Frequently Asked Questions

What is the IUPAC name of [3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate (CID 118181749) is [3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)cc2)c(F)c1.
What is the InChIKey of [3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is DVASBKYYSZNCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO6/c1-14(2)22(26)28-12-11-21(25)29-18-9-10-19(20(24)13-18)16-5-7-17(8-6-16)30-23(27)15(3)4/h5-10,13H,1,3,11-12H2,2,4H3.
What are the key properties of [3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate?
[3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 412.41 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118181749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).