[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-(4,4-difluorobut-3-enyl)benzoate

C24H13F9O3 — CID 145124649

IUPAC[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-(4,4-difluorobut-3-enyl)benzoate
SMILESO=C(Oc1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1)c1ccc(CCC=C(F)F)cc1
InChIInChI=1S/C24H13F9O3/c25-16-8-14(35-23(34)13-6-4-12(5-7-13)2-1-3-20(29)30)9-17(26)21(16)24(32,33)36-15-10-18(27)22(31)19(28)11-15/h3-11H,1-2H2
InChIKeyLHDDTSWNBHHXBK-UHFFFAOYSA-N
MW520.35 g/mol
LogP7.44
Rot. Bonds8

About [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-(4,4-difluorobut-3-enyl)benzoate

[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-(4,4-difluorobut-3-enyl)benzoate (PubChem CID 145124649) has the molecular formula C24H13F9O3 and a molecular weight of 520.35 g/mol. Its IUPAC name is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-(4,4-difluorobut-3-enyl)benzoate.

Molecular Properties

Compound Name[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-(4,4-difluorobut-3-enyl)benzoate
PubChem CID145124649
Molecular FormulaC24H13F9O3
Molecular Weight520.35 g/mol
Exact Mass520.07
IUPAC Name[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-(4,4-difluorobut-3-enyl)benzoate
SMILESO=C(Oc1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1)c1ccc(CCC=C(F)F)cc1
InChIInChI=1S/C24H13F9O3/c25-16-8-14(35-23(34)13-6-4-12(5-7-13)2-1-3-20(29)30)9-17(26)21(16)24(32,33)36-15-10-18(27)22(31)19(28)11-15/h3-11H,1-2H2
InChIKeyLHDDTSWNBHHXBK-UHFFFAOYSA-N
XLogP7.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.35
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 163687690
(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
(3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate
CID 130443680
(3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate
CID 145100529
5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037388
(3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate
CID 135235097
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
5-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036864
phosphane;(3,4,5-trifluorophenyl) 4-hydroxybenzoate
CID 159509262
5-(4-but-3-enylphenyl)-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036266
5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037327

Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-(4,4-difluorobut-3-enyl)benzoate?
The IUPAC name of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-(4,4-difluorobut-3-enyl)benzoate (CID 145124649) is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-(4,4-difluorobut-3-enyl)benzoate.
What is the SMILES notation for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-(4,4-difluorobut-3-enyl)benzoate?
The canonical SMILES for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-(4,4-difluorobut-3-enyl)benzoate is O=C(Oc1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1)c1ccc(CCC=C(F)F)cc1.
What is the InChIKey of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-(4,4-difluorobut-3-enyl)benzoate?
The InChIKey is LHDDTSWNBHHXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F9O3/c25-16-8-14(35-23(34)13-6-4-12(5-7-13)2-1-3-20(29)30)9-17(26)21(16)24(32,33)36-15-10-18(27)22(31)19(28)11-15/h3-11H,1-2H2.
What are the key properties of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-(4,4-difluorobut-3-enyl)benzoate?
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-(4,4-difluorobut-3-enyl)benzoate has a molecular weight of 520.35 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-(4,4-difluorobut-3-enyl)benzoate is sourced from PubChem (CID 145124649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).