[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate

C25H23FO3 — CID 145122358

IUPAC[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(C)cc3)cc2F)ccc1CO
InChIInChI=1S/C25H23FO3/c1-16(2)25(28)29-15-22-12-20(8-9-21(22)14-27)23-11-10-19(13-24(23)26)18-6-4-17(3)5-7-18/h4-13,27H,1,14-15H2,2-3H3
InChIKeyABWMAFOYPSOCCW-UHFFFAOYSA-N
MW390.45 g/mol
LogP5.58
Rot. Bonds6

About [5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate

[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 145122358) has the molecular formula C25H23FO3 and a molecular weight of 390.45 g/mol. Its IUPAC name is [5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate
PubChem CID145122358
Molecular FormulaC25H23FO3
Molecular Weight390.45 g/mol
Exact Mass390.16
IUPAC Name[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(C)cc3)cc2F)ccc1CO
InChIInChI=1S/C25H23FO3/c1-16(2)25(28)29-15-22-12-20(8-9-21(22)14-27)23-11-10-19(13-24(23)26)18-6-4-17(3)5-7-18/h4-13,27H,1,14-15H2,2-3H3
InChIKeyABWMAFOYPSOCCW-UHFFFAOYSA-N
XLogP5.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate
CID 145122040
2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134200656
[5-[2-fluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134201012
[2-(hydroxymethyl)-5-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193028
2-[5-(2-fluoro-4-methylphenyl)-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200354
2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200912
[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 139541987
[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193635
[5-[4-(hydroxymethyl)-2-methylphenyl]-2-propylphenyl]methyl 2-methylprop-2-enoate
CID 134193246
[5-[2,6-difluoro-4-(2-fluorophenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate
CID 134200827
2-[4-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027213
2-[4-(3-fluoro-4-phenylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 67641327

Frequently Asked Questions

What is the IUPAC name of [5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate (CID 145122358) is [5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(C)cc3)cc2F)ccc1CO.
What is the InChIKey of [5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is ABWMAFOYPSOCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FO3/c1-16(2)25(28)29-15-22-12-20(8-9-21(22)14-27)23-11-10-19(13-24(23)26)18-6-4-17(3)5-7-18/h4-13,27H,1,14-15H2,2-3H3.
What are the key properties of [5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate?
[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 390.45 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 145122358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).