2-pyridin-2-ylethyl 2,6-bis[(4,6-dimethoxy-2-pyridinyl)oxy]benzoate

C28H27N3O8 — CID 141496169

IUPAC2-pyridin-2-ylethyl 2,6-bis[(4,6-dimethoxy-2-pyridinyl)oxy]benzoate
SMILESCOc1cc(OC)nc(Oc2cccc(Oc3cc(OC)cc(OC)n3)c2C(=O)OCCc2ccccn2)c1
InChIInChI=1S/C28H27N3O8/c1-33-19-14-23(35-3)30-25(16-19)38-21-9-7-10-22(39-26-17-20(34-2)15-24(31-26)36-4)27(21)28(32)37-13-11-18-8-5-6-12-29-18/h5-10,12,14-17H,11,13H2,1-4H3
InChIKeyHNAFQRNUJUVGPD-UHFFFAOYSA-N
MW533.54 g/mol
LogP4.89
Rot. Bonds12

About 2-pyridin-2-ylethyl 2,6-bis[(4,6-dimethoxy-2-pyridinyl)oxy]benzoate

2-pyridin-2-ylethyl 2,6-bis[(4,6-dimethoxy-2-pyridinyl)oxy]benzoate (PubChem CID 141496169) has the molecular formula C28H27N3O8 and a molecular weight of 533.54 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 2,6-bis[(4,6-dimethoxy-2-pyridinyl)oxy]benzoate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl 2,6-bis[(4,6-dimethoxy-2-pyridinyl)oxy]benzoate
PubChem CID141496169
Molecular FormulaC28H27N3O8
Molecular Weight533.54 g/mol
Exact Mass533.18
IUPAC Name2-pyridin-2-ylethyl 2,6-bis[(4,6-dimethoxy-2-pyridinyl)oxy]benzoate
SMILESCOc1cc(OC)nc(Oc2cccc(Oc3cc(OC)cc(OC)n3)c2C(=O)OCCc2ccccn2)c1
InChIInChI=1S/C28H27N3O8/c1-33-19-14-23(35-3)30-25(16-19)38-21-9-7-10-22(39-26-17-20(34-2)15-24(31-26)36-4)27(21)28(32)37-13-11-18-8-5-6-12-29-18/h5-10,12,14-17H,11,13H2,1-4H3
InChIKeyHNAFQRNUJUVGPD-UHFFFAOYSA-N
XLogP4.89
TPSA120.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.54
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethyl 2,6-bis[(4,6-dimethoxy-2-pyridinyl)oxy]benzoate?
The IUPAC name of 2-pyridin-2-ylethyl 2,6-bis[(4,6-dimethoxy-2-pyridinyl)oxy]benzoate (CID 141496169) is 2-pyridin-2-ylethyl 2,6-bis[(4,6-dimethoxy-2-pyridinyl)oxy]benzoate.
What is the SMILES notation for 2-pyridin-2-ylethyl 2,6-bis[(4,6-dimethoxy-2-pyridinyl)oxy]benzoate?
The canonical SMILES for 2-pyridin-2-ylethyl 2,6-bis[(4,6-dimethoxy-2-pyridinyl)oxy]benzoate is COc1cc(OC)nc(Oc2cccc(Oc3cc(OC)cc(OC)n3)c2C(=O)OCCc2ccccn2)c1.
What is the InChIKey of 2-pyridin-2-ylethyl 2,6-bis[(4,6-dimethoxy-2-pyridinyl)oxy]benzoate?
The InChIKey is HNAFQRNUJUVGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O8/c1-33-19-14-23(35-3)30-25(16-19)38-21-9-7-10-22(39-26-17-20(34-2)15-24(31-26)36-4)27(21)28(32)37-13-11-18-8-5-6-12-29-18/h5-10,12,14-17H,11,13H2,1-4H3.
What are the key properties of 2-pyridin-2-ylethyl 2,6-bis[(4,6-dimethoxy-2-pyridinyl)oxy]benzoate?
2-pyridin-2-ylethyl 2,6-bis[(4,6-dimethoxy-2-pyridinyl)oxy]benzoate has a molecular weight of 533.54 g/mol, XLogP of 4.89, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl 2,6-bis[(4,6-dimethoxy-2-pyridinyl)oxy]benzoate is sourced from PubChem (CID 141496169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).