[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate

C27H24FNO6S — CID 23538466

IUPAC[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OCc3ccccn3)c(F)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C27H24FNO6S/c1-32-26-16-23(19-9-12-25(24(28)14-19)34-17-20-6-4-5-13-29-20)27(33-2)15-22(26)18-7-10-21(11-8-18)35-36(3,30)31/h4-16H,17H2,1-3H3
InChIKeyQLEPNHDAMZOUOJ-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.49
Rot. Bonds9

About [4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate

[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate (PubChem CID 23538466) has the molecular formula C27H24FNO6S and a molecular weight of 509.56 g/mol. Its IUPAC name is [4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
PubChem CID23538466
Molecular FormulaC27H24FNO6S
Molecular Weight509.56 g/mol
Exact Mass509.13
IUPAC Name[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OCc3ccccn3)c(F)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C27H24FNO6S/c1-32-26-16-23(19-9-12-25(24(28)14-19)34-17-20-6-4-5-13-29-20)27(33-2)15-22(26)18-7-10-21(11-8-18)35-36(3,30)31/h4-16H,17H2,1-3H3
InChIKeyQLEPNHDAMZOUOJ-UHFFFAOYSA-N
XLogP5.49
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate (CID 23538466) is [4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OCc3ccccn3)c(F)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
The InChIKey is QLEPNHDAMZOUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO6S/c1-32-26-16-23(19-9-12-25(24(28)14-19)34-17-20-6-4-5-13-29-20)27(33-2)15-22(26)18-7-10-21(11-8-18)35-36(3,30)31/h4-16H,17H2,1-3H3.
What are the key properties of [4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate has a molecular weight of 509.56 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).