[3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate

C22H25FO4 — CID 118699959

IUPAC[3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(CCCC(CO)CO)cc2)c(F)c1
InChIInChI=1S/C22H25FO4/c1-15(2)22(26)27-19-10-11-20(21(23)12-19)18-8-6-16(7-9-18)4-3-5-17(13-24)14-25/h6-12,17,24-25H,1,3-5,13-14H2,2H3
InChIKeyPJIOXBWUDIUVNC-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.90
Rot. Bonds9

About [3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate

[3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118699959) has the molecular formula C22H25FO4 and a molecular weight of 372.44 g/mol. Its IUPAC name is [3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID118699959
Molecular FormulaC22H25FO4
Molecular Weight372.44 g/mol
Exact Mass372.17
IUPAC Name[3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(CCCC(CO)CO)cc2)c(F)c1
InChIInChI=1S/C22H25FO4/c1-15(2)22(26)27-19-10-11-20(21(23)12-19)18-8-6-16(7-9-18)4-3-5-17(13-24)14-25/h6-12,17,24-25H,1,3-5,13-14H2,2H3
InChIKeyPJIOXBWUDIUVNC-UHFFFAOYSA-N
XLogP3.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
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-fluoro-4-[4-[2-(1-hydroxy-2-methylpropoxy)ethyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 144983574
[3-fluoro-4-[4-(2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 146620506
[4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate
CID 135252213
[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 146508311
[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
CID 126514909
[4-[2-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 126595774
[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660267
[4-[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 147470296
[3-fluoro-4-[7-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-9-methylidenefluoren-2-yl]phenyl] 2-methylprop-2-enoate
CID 154680109
[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 134268782
3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 172603718

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 118699959) is [3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(CCCC(CO)CO)cc2)c(F)c1.
What is the InChIKey of [3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is PJIOXBWUDIUVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO4/c1-15(2)22(26)27-19-10-11-20(21(23)12-19)18-8-6-16(7-9-18)4-3-5-17(13-24)14-25/h6-12,17,24-25H,1,3-5,13-14H2,2H3.
What are the key properties of [3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate?
[3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 372.44 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118699959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).