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

C36H25F8NO3 — CID 58383688

IUPAC[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]benzoate
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)Oc4cc(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)22-9-7-21(8-10-22)23-11-12-26(27(37)14-23)35(46)47-24-15-28(38)33(29(39)16-24)36(43,44)48-25-17-30(40)34(42)31(41)18-25/h6-19H,2-5H2,1H3
InChIKeyGVLDXYKSMYDDGY-UHFFFAOYSA-N
MW671.58 g/mol
LogP10.33
Rot. Bonds11

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

[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]benzoate (PubChem CID 58383688) has the molecular formula C36H25F8NO3 and a molecular weight of 671.58 g/mol. Its IUPAC name is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]benzoate
PubChem CID58383688
Molecular FormulaC36H25F8NO3
Molecular Weight671.58 g/mol
Exact Mass671.17
IUPAC Name[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]benzoate
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)Oc4cc(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)22-9-7-21(8-10-22)23-11-12-26(27(37)14-23)35(46)47-24-15-28(38)33(29(39)16-24)36(43,44)48-25-17-30(40)34(42)31(41)18-25/h6-19H,2-5H2,1H3
InChIKeyGVLDXYKSMYDDGY-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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Related Compounds

CID 44472980
CID 44472980
CID 44472986
CID 44472986
CID 6383144
CID 6383144
CID 1479736
CID 1479736
CID 68676271
CID 68676271
CID 2822193
CID 2822193
CID 3288209
CID 3288209
CID 4015599
CID 4015599
CID 15991033
CID 15991033
CID 17759482
CID 17759482
CID 127035471
CID 127035471
CID 1277363
CID 1277363

Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]benzoate?
The IUPAC name of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]benzoate (CID 58383688) is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]benzoate.
What is the SMILES notation for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]benzoate?
The canonical SMILES for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]benzoate is CCCCCc1ccc(-c2ccc(-c3ccc(C(=O)Oc4cc(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-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]benzoate?
The InChIKey is GVLDXYKSMYDDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F8NO3/c1-2-3-4-5-20-6-13-32(45-19-20)22-9-7-21(8-10-22)23-11-12-26(27(37)14-23)35(46)47-24-15-28(38)33(29(39)16-24)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-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]benzoate?
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]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-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]benzoate is sourced from PubChem (CID 58383688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).