[2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate

C24H23N3O2 — CID 123151259

IUPAC[2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate
SMILESCCC=Cc1ccnc(-c2cc(OC=O)cc(-c3cc(C=CCC)ccn3)n2)c1
InChIInChI=1S/C24H23N3O2/c1-3-5-7-18-9-11-25-21(13-18)23-15-20(29-17-28)16-24(27-23)22-14-19(8-6-4-2)10-12-26-22/h5-17H,3-4H2,1-2H3
InChIKeyFGUBQGRXCBHZLX-UHFFFAOYSA-N
MW385.47 g/mol
LogP5.59
Rot. Bonds8

About [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate

[2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate (PubChem CID 123151259) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate.

Molecular Properties

Compound Name[2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate
PubChem CID123151259
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name[2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate
SMILESCCC=Cc1ccnc(-c2cc(OC=O)cc(-c3cc(C=CCC)ccn3)n2)c1
InChIInChI=1S/C24H23N3O2/c1-3-5-7-18-9-11-25-21(13-18)23-15-20(29-17-28)16-24(27-23)22-14-19(8-6-4-2)10-12-26-22/h5-17H,3-4H2,1-2H3
InChIKeyFGUBQGRXCBHZLX-UHFFFAOYSA-N
XLogP5.59
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate?
The IUPAC name of [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate (CID 123151259) is [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate.
What is the SMILES notation for [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate?
The canonical SMILES for [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate is CCC=Cc1ccnc(-c2cc(OC=O)cc(-c3cc(C=CCC)ccn3)n2)c1.
What is the InChIKey of [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate?
The InChIKey is FGUBQGRXCBHZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-3-5-7-18-9-11-25-21(13-18)23-15-20(29-17-28)16-24(27-23)22-14-19(8-6-4-2)10-12-26-22/h5-17H,3-4H2,1-2H3.
What are the key properties of [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate?
[2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate has a molecular weight of 385.47 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate is sourced from PubChem (CID 123151259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).