[3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate

C25H27FO6 — CID 134245634

IUPAC[3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate
SMILESC=C(CO)C(=O)Oc1cc(OC(=O)/C(=C/C)CO)cc(-c2ccc(CCCCF)cc2)c1
InChIInChI=1S/C25H27FO6/c1-3-19(16-28)25(30)32-23-13-21(12-22(14-23)31-24(29)17(2)15-27)20-9-7-18(8-10-20)6-4-5-11-26/h3,7-10,12-14,27-28H,2,4-6,11,15-16H2,1H3/b19-3+
InChIKeyKRZIKNDDSHGAFR-QBROUFQSSA-N
MW442.48 g/mol
LogP3.94
Rot. Bonds11

About [3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate

[3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate (PubChem CID 134245634) has the molecular formula C25H27FO6 and a molecular weight of 442.48 g/mol. Its IUPAC name is [3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate.

Molecular Properties

Compound Name[3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate
PubChem CID134245634
Molecular FormulaC25H27FO6
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name[3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate
SMILESC=C(CO)C(=O)Oc1cc(OC(=O)/C(=C/C)CO)cc(-c2ccc(CCCCF)cc2)c1
InChIInChI=1S/C25H27FO6/c1-3-19(16-28)25(30)32-23-13-21(12-22(14-23)31-24(29)17(2)15-27)20-9-7-18(8-10-20)6-4-5-11-26/h3,7-10,12-14,27-28H,2,4-6,11,15-16H2,1H3/b19-3+
InChIKeyKRZIKNDDSHGAFR-QBROUFQSSA-N
XLogP3.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245895
2-[3-[4-[2-[4-(3-fluoropropyl)phenyl]ethynyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134245996
[3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 134245993
2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247664
[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
CID 153494838
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244900
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 155200133
[4-[3-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146667989
2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate
CID 134246035
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247654
[4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate
CID 139571947

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate?
The IUPAC name of [3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate (CID 134245634) is [3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate.
What is the SMILES notation for [3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate?
The canonical SMILES for [3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate is C=C(CO)C(=O)Oc1cc(OC(=O)/C(=C/C)CO)cc(-c2ccc(CCCCF)cc2)c1.
What is the InChIKey of [3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate?
The InChIKey is KRZIKNDDSHGAFR-QBROUFQSSA-N. The full InChI is InChI=1S/C25H27FO6/c1-3-19(16-28)25(30)32-23-13-21(12-22(14-23)31-24(29)17(2)15-27)20-9-7-18(8-10-20)6-4-5-11-26/h3,7-10,12-14,27-28H,2,4-6,11,15-16H2,1H3/b19-3+.
What are the key properties of [3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate?
[3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate has a molecular weight of 442.48 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 134245634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).