(E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one

C21H15N3O2 — CID 6008977

IUPAC(E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)c1cccc(C(=O)/C=C/c2ccccn2)n1
InChIInChI=1S/C21H15N3O2/c25-20(12-10-16-6-1-3-14-22-16)18-8-5-9-19(24-18)21(26)13-11-17-7-2-4-15-23-17/h1-15H/b12-10+,13-11+
InChIKeyNGGVFRIXCHUARL-DCIPZJNNSA-N
MW341.37 g/mol
LogP3.66
Rot. Bonds6

About (E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one

(E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one (PubChem CID 6008977) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is (E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
PubChem CID6008977
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name(E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)c1cccc(C(=O)/C=C/c2ccccn2)n1
InChIInChI=1S/C21H15N3O2/c25-20(12-10-16-6-1-3-14-22-16)18-8-5-9-19(24-18)21(26)13-11-17-7-2-4-15-23-17/h1-15H/b12-10+,13-11+
InChIKeyNGGVFRIXCHUARL-DCIPZJNNSA-N
XLogP3.66
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one (CID 6008977) is (E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one is O=C(/C=C/c1ccccn1)c1cccc(C(=O)/C=C/c2ccccn2)n1.
What is the InChIKey of (E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one?
The InChIKey is NGGVFRIXCHUARL-DCIPZJNNSA-N. The full InChI is InChI=1S/C21H15N3O2/c25-20(12-10-16-6-1-3-14-22-16)18-8-5-9-19(24-18)21(26)13-11-17-7-2-4-15-23-17/h1-15H/b12-10+,13-11+.
What are the key properties of (E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one?
(E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one has a molecular weight of 341.37 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 6008977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).