[4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate

C31H35FO4 — CID 135252213

IUPAC[4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(CCc2ccc(-c3ccc(CCC(CO)CO)cc3CC)c(F)c2)cc1
InChIInChI=1S/C31H35FO4/c1-4-26-17-23(7-8-25(19-33)20-34)11-15-28(26)29-16-12-24(18-30(29)32)6-5-22-9-13-27(14-10-22)36-31(35)21(2)3/h9-18,25,33-34H,2,4-8,19-20H2,1,3H3
InChIKeyPEEIZPBHMXUXLA-UHFFFAOYSA-N
MW490.62 g/mol
LogP5.86
Rot. Bonds12

About [4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate

[4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate (PubChem CID 135252213) has the molecular formula C31H35FO4 and a molecular weight of 490.62 g/mol. Its IUPAC name is [4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate
PubChem CID135252213
Molecular FormulaC31H35FO4
Molecular Weight490.62 g/mol
Exact Mass490.25
IUPAC Name[4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(CCc2ccc(-c3ccc(CCC(CO)CO)cc3CC)c(F)c2)cc1
InChIInChI=1S/C31H35FO4/c1-4-26-17-23(7-8-25(19-33)20-34)11-15-28(26)29-16-12-24(18-30(29)32)6-5-22-9-13-27(14-10-22)36-31(35)21(2)3/h9-18,25,33-34H,2,4-8,19-20H2,1,3H3
InChIKeyPEEIZPBHMXUXLA-UHFFFAOYSA-N
XLogP5.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 55.86
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

[3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118699959
3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
CID 118699996
1-[4-[2-[4-[2-ethyl-4-(2-hydroxyethyl)phenyl]-3-fluorophenyl]ethyl]phenoxy]-2-methylprop-2-en-1-ol
CID 146207400
2-[2-[3-ethyl-4-(2-fluorophenyl)phenyl]ethyl]propane-1,3-diol;2-[3-[3-ethyl-4-(2-fluorophenyl)phenyl]propyl]propane-1,3-diol
CID 145126384
3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
CID 145006977
2-[3-[3-ethyl-4-(2-fluoro-4-methylphenyl)phenyl]propyl]propane-1,3-diol
CID 118462992
2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol
CID 130320969
2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193114
[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 146508311
2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 118699982
[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
CID 157390432
[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
CID 153494838

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate (CID 135252213) is [4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(CCc2ccc(-c3ccc(CCC(CO)CO)cc3CC)c(F)c2)cc1.
What is the InChIKey of [4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is PEEIZPBHMXUXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FO4/c1-4-26-17-23(7-8-25(19-33)20-34)11-15-28(26)29-16-12-24(18-30(29)32)6-5-22-9-13-27(14-10-22)36-31(35)21(2)3/h9-18,25,33-34H,2,4-8,19-20H2,1,3H3.
What are the key properties of [4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate?
[4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 490.62 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 135252213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).