[4-[3,5-difluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate

C21H20F4O4 — CID 126595753

IUPAC[4-[3,5-difluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(O)Oc1c(F)cc(-c2ccc(OC(=O)C(C)(C)C)c(F)c2F)cc1F
InChIInChI=1S/C21H20F4O4/c1-10(2)19(26)29-18-13(22)8-11(9-14(18)23)12-6-7-15(17(25)16(12)24)28-20(27)21(3,4)5/h6-9,19,26H,1H2,2-5H3
InChIKeyRUKGBTZJALGURG-UHFFFAOYSA-N
MW412.38 g/mol
LogP5.13
Rot. Bonds5

About [4-[3,5-difluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate

[4-[3,5-difluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate (PubChem CID 126595753) has the molecular formula C21H20F4O4 and a molecular weight of 412.38 g/mol. Its IUPAC name is [4-[3,5-difluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[3,5-difluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate
PubChem CID126595753
Molecular FormulaC21H20F4O4
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name[4-[3,5-difluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(O)Oc1c(F)cc(-c2ccc(OC(=O)C(C)(C)C)c(F)c2F)cc1F
InChIInChI=1S/C21H20F4O4/c1-10(2)19(26)29-18-13(22)8-11(9-14(18)23)12-6-7-15(17(25)16(12)24)28-20(27)21(3,4)5/h6-9,19,26H,1H2,2-5H3
InChIKeyRUKGBTZJALGURG-UHFFFAOYSA-N
XLogP5.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate
CID 123386129
[4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2-methylprop-2-enoate
CID 59510821
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 123859722
[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate
CID 170106179
[2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 166919626
[2-[[4-[3-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate
CID 155420683
[4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 126748286
[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 134268782
[4-[2-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 126595774
[2-fluoro-4-[3-fluoro-4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 138664459
[4-(2,3-difluorophenyl)-2,6-difluorophenyl] 2-methylprop-2-enoate
CID 126551736
[4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[2-ethenyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-(4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 160540587

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-difluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[3,5-difluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate (CID 126595753) is [4-[3,5-difluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[3,5-difluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[3,5-difluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate is C=C(C)C(O)Oc1c(F)cc(-c2ccc(OC(=O)C(C)(C)C)c(F)c2F)cc1F.
What is the InChIKey of [4-[3,5-difluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate?
The InChIKey is RUKGBTZJALGURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4O4/c1-10(2)19(26)29-18-13(22)8-11(9-14(18)23)12-6-7-15(17(25)16(12)24)28-20(27)21(3,4)5/h6-9,19,26H,1H2,2-5H3.
What are the key properties of [4-[3,5-difluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate?
[4-[3,5-difluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate has a molecular weight of 412.38 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-difluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,3-difluorophenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 126595753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).