[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate

C25H21FO4 — CID 146508311

IUPAC[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)CC)cc3F)cc2)cc1
InChIInChI=1S/C25H21FO4/c1-4-24(27)29-21-13-14-22(23(26)15-21)19-7-5-17(6-8-19)18-9-11-20(12-10-18)30-25(28)16(2)3/h5-15H,2,4H2,1,3H3
InChIKeyCOYJHBHRBDBPFU-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.96
Rot. Bonds6

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

[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 146508311) has the molecular formula C25H21FO4 and a molecular weight of 404.44 g/mol. Its IUPAC name is [4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID146508311
Molecular FormulaC25H21FO4
Molecular Weight404.44 g/mol
Exact Mass404.14
IUPAC Name[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)CC)cc3F)cc2)cc1
InChIInChI=1S/C25H21FO4/c1-4-24(27)29-21-13-14-22(23(26)15-21)19-7-5-17(6-8-19)18-9-11-20(12-10-18)30-25(28)16(2)3/h5-15H,2,4H2,1,3H3
InChIKeyCOYJHBHRBDBPFU-UHFFFAOYSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.96
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-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
CID 157390432
[3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 118181749
[4-[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 147470296
[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 134268782
[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660267
[4-[2-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 126595774
[3-fluoro-4-[4-(2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 146620506
[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
CID 126514909
[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 139541987
[4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate
CID 146659672
[3-fluoro-4-[7-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-9-methylidenefluoren-2-yl]phenyl] 2-methylprop-2-enoate
CID 154680109
2-[4-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027213

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate (CID 146508311) is [4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)CC)cc3F)cc2)cc1.
What is the InChIKey of [4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is COYJHBHRBDBPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FO4/c1-4-24(27)29-21-13-14-22(23(26)15-21)19-7-5-17(6-8-19)18-9-11-20(12-10-18)30-25(28)16(2)3/h5-15H,2,4H2,1,3H3.
What are the key properties of [4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 404.44 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146508311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).