[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-(5-pentyl-2-pyridinyl)benzoate

C36H25F8NO3 — CID 58383463

IUPAC[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-(5-pentyl-2-pyridinyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)nc1
InChIInChI=1S/C36H25F8NO3/c1-2-3-4-5-20-6-13-32(45-19-20)21-7-9-22(10-8-21)35(46)47-24-11-12-26(27(37)16-24)23-14-28(38)33(29(39)15-23)36(43,44)48-25-17-30(40)34(42)31(41)18-25/h6-19H,2-5H2,1H3
InChIKeyKBCRMOALXUBGSR-UHFFFAOYSA-N
MW671.58 g/mol
LogP10.33
Rot. Bonds11

About [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-(5-pentyl-2-pyridinyl)benzoate

[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-(5-pentyl-2-pyridinyl)benzoate (PubChem CID 58383463) has the molecular formula C36H25F8NO3 and a molecular weight of 671.58 g/mol. Its IUPAC name is [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-(5-pentyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-(5-pentyl-2-pyridinyl)benzoate
PubChem CID58383463
Molecular FormulaC36H25F8NO3
Molecular Weight671.58 g/mol
Exact Mass671.17
IUPAC Name[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-(5-pentyl-2-pyridinyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)nc1
InChIInChI=1S/C36H25F8NO3/c1-2-3-4-5-20-6-13-32(45-19-20)21-7-9-22(10-8-21)35(46)47-24-11-12-26(27(37)16-24)23-14-28(38)33(29(39)15-23)36(43,44)48-25-17-30(40)34(42)31(41)18-25/h6-19H,2-5H2,1H3
InChIKeyKBCRMOALXUBGSR-UHFFFAOYSA-N
XLogP10.33
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.58
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-(5-pentyl-2-pyridinyl)benzoate?
The IUPAC name of [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-(5-pentyl-2-pyridinyl)benzoate (CID 58383463) is [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-(5-pentyl-2-pyridinyl)benzoate.
What is the SMILES notation for [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-(5-pentyl-2-pyridinyl)benzoate?
The canonical SMILES for [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-(5-pentyl-2-pyridinyl)benzoate is CCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)nc1.
What is the InChIKey of [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-(5-pentyl-2-pyridinyl)benzoate?
The InChIKey is KBCRMOALXUBGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F8NO3/c1-2-3-4-5-20-6-13-32(45-19-20)21-7-9-22(10-8-21)35(46)47-24-11-12-26(27(37)16-24)23-14-28(38)33(29(39)15-23)36(43,44)48-25-17-30(40)34(42)31(41)18-25/h6-19H,2-5H2,1H3.
What are the key properties of [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-(5-pentyl-2-pyridinyl)benzoate?
[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-(5-pentyl-2-pyridinyl)benzoate has a molecular weight of 671.58 g/mol, XLogP of 10.33, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-(5-pentyl-2-pyridinyl)benzoate is sourced from PubChem (CID 58383463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).