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

C26H21FO4 — CID 135130145

IUPAC[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccccc3OC(=O)C(=C)C)c(F)c2)cc1
InChIInChI=1S/C26H21FO4/c1-16(2)25(28)30-20-12-9-18(10-13-20)19-11-14-21(23(27)15-19)22-7-5-6-8-24(22)31-26(29)17(3)4/h5-15H,1,3H2,2,4H3
InChIKeyJLCNWAFMPDOZEX-UHFFFAOYSA-N
MW416.45 g/mol
LogP6.12
Rot. Bonds6

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

[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 135130145) has the molecular formula C26H21FO4 and a molecular weight of 416.45 g/mol. Its IUPAC name is [4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID135130145
Molecular FormulaC26H21FO4
Molecular Weight416.45 g/mol
Exact Mass416.14
IUPAC Name[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccccc3OC(=O)C(=C)C)c(F)c2)cc1
InChIInChI=1S/C26H21FO4/c1-16(2)25(28)30-20-12-9-18(10-13-20)19-11-14-21(23(27)15-19)22-7-5-6-8-24(22)31-26(29)17(3)4/h5-15H,1,3H2,2,4H3
InChIKeyJLCNWAFMPDOZEX-UHFFFAOYSA-N
XLogP6.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 139541987
[4-[3-fluoro-4-[2-(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 147366974
[4-(3-fluoro-4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 121372601
[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
CID 157390432
[4-[3-fluoro-4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methylphenyl] 2-methylprop-2-enoate
CID 168727534
[4-[3-fluoro-4-[4-(2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 170075417
[3-fluoro-4-[2-methyl-4-[3-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 168727514
[2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 145261223
2-[4-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027213
[4-[2-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 126595774
[4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate
CID 147599534

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 135130145) is [4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccccc3OC(=O)C(=C)C)c(F)c2)cc1.
What is the InChIKey of [4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is JLCNWAFMPDOZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FO4/c1-16(2)25(28)30-20-12-9-18(10-13-20)19-11-14-21(23(27)15-19)22-7-5-6-8-24(22)31-26(29)17(3)4/h5-15H,1,3H2,2,4H3.
What are the key properties of [4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate?
[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 416.45 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 135130145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).