(E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione

C20H16N2O4 — CID 163460946

IUPAC(E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione
SMILESCC(=O)C(=O)C(C(=O)/C=C/c1cccnc1)C(=O)/C=C/c1cccnc1
InChIInChI=1S/C20H16N2O4/c1-14(23)20(26)19(17(24)8-6-15-4-2-10-21-12-15)18(25)9-7-16-5-3-11-22-13-16/h2-13,19H,1H3/b8-6+,9-7+
InChIKeyBOMNQBBMHJZECR-CDJQDVQCSA-N
MW348.36 g/mol
LogP2.12
Rot. Bonds8

About (E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione

(E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione (PubChem CID 163460946) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is (E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione.

Molecular Properties

Compound Name(E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione
PubChem CID163460946
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name(E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione
SMILESCC(=O)C(=O)C(C(=O)/C=C/c1cccnc1)C(=O)/C=C/c1cccnc1
InChIInChI=1S/C20H16N2O4/c1-14(23)20(26)19(17(24)8-6-15-4-2-10-21-12-15)18(25)9-7-16-5-3-11-22-13-16/h2-13,19H,1H3/b8-6+,9-7+
InChIKeyBOMNQBBMHJZECR-CDJQDVQCSA-N
XLogP2.12
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione with MolForge

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Related Compounds

(E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal
CID 126510675
ethane;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465034
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
methanethiol;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465005
sodium (E)-3-pyridin-3-ylprop-2-enoate
CID 23685130
(E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 40700825
propyl 3-pyridin-3-ylprop-2-enoate
CID 3752856
molecular hydrogen;(E)-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 168909780
N-(2-hydroxypropyl)-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 76940045
(E)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 18982147
(E)-1-cyclopropyl-3-pyridin-3-ylprop-2-en-1-one
CID 19558824

Frequently Asked Questions

What is the IUPAC name of (E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione?
The IUPAC name of (E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione (CID 163460946) is (E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione.
What is the SMILES notation for (E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione?
The canonical SMILES for (E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione is CC(=O)C(=O)C(C(=O)/C=C/c1cccnc1)C(=O)/C=C/c1cccnc1.
What is the InChIKey of (E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione?
The InChIKey is BOMNQBBMHJZECR-CDJQDVQCSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-14(23)20(26)19(17(24)8-6-15-4-2-10-21-12-15)18(25)9-7-16-5-3-11-22-13-16/h2-13,19H,1H3/b8-6+,9-7+.
What are the key properties of (E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione?
(E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione has a molecular weight of 348.36 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione is sourced from PubChem (CID 163460946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).