[3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate

C25H30F2O3 — CID 134244745

IUPAC[3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCO)c1ccc(-c2ccc(CCCC)cc2)c(F)c1F
InChIInChI=1S/C25H30F2O3/c1-4-5-6-18-7-9-19(10-8-18)21-11-12-22(24(27)23(21)26)20(13-15-28)14-16-30-25(29)17(2)3/h7-12,20,28H,2,4-6,13-16H2,1,3H3
InChIKeyYVGNHJLITVRXQZ-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.95
Rot. Bonds11

About [3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate

[3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate (PubChem CID 134244745) has the molecular formula C25H30F2O3 and a molecular weight of 416.51 g/mol. Its IUPAC name is [3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate
PubChem CID134244745
Molecular FormulaC25H30F2O3
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name[3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCO)c1ccc(-c2ccc(CCCC)cc2)c(F)c1F
InChIInChI=1S/C25H30F2O3/c1-4-5-6-18-7-9-19(10-8-18)21-11-12-22(24(27)23(21)26)20(13-15-28)14-16-30-25(29)17(2)3/h7-12,20,28H,2,4-6,13-16H2,1,3H3
InChIKeyYVGNHJLITVRXQZ-UHFFFAOYSA-N
XLogP5.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.95
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-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate
CID 134244759
[3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525424
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
[5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277038
2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193331
3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
CID 118699996
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418
2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193731
3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 153276942
2-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 146589549
[5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate
CID 153276887
2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193563

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate (CID 134244745) is [3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(CCO)c1ccc(-c2ccc(CCCC)cc2)c(F)c1F.
What is the InChIKey of [3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate?
The InChIKey is YVGNHJLITVRXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2O3/c1-4-5-6-18-7-9-19(10-8-18)21-11-12-22(24(27)23(21)26)20(13-15-28)14-16-30-25(29)17(2)3/h7-12,20,28H,2,4-6,13-16H2,1,3H3.
What are the key properties of [3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate?
[3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate has a molecular weight of 416.51 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134244745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).