(E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal

C19H14N2O4 — CID 126510675

IUPAC(E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal
SMILESO=CC(=O)C(C(=O)/C=C/c1cccnc1)C(=O)/C=C/c1cccnc1
InChIInChI=1S/C19H14N2O4/c22-13-18(25)19(16(23)7-5-14-3-1-9-20-11-14)17(24)8-6-15-4-2-10-21-12-15/h1-13,19H/b7-5+,8-6+
InChIKeyPHFHEUZFLBLBAE-KQQUZDAGSA-N
MW334.33 g/mol
LogP1.73
Rot. Bonds8

About (E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal

(E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal (PubChem CID 126510675) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is (E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal.

Molecular Properties

Compound Name(E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal
PubChem CID126510675
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name(E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal
SMILESO=CC(=O)C(C(=O)/C=C/c1cccnc1)C(=O)/C=C/c1cccnc1
InChIInChI=1S/C19H14N2O4/c22-13-18(25)19(16(23)7-5-14-3-1-9-20-11-14)17(24)8-6-15-4-2-10-21-12-15/h1-13,19H/b7-5+,8-6+
InChIKeyPHFHEUZFLBLBAE-KQQUZDAGSA-N
XLogP1.73
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal with MolForge

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Related Compounds

(E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione
CID 163460946
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
sodium (E)-3-pyridin-3-ylprop-2-enoate
CID 23685130
ethane;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465034
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
methanethiol;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465005
(E)-1-cyclopropyl-3-pyridin-3-ylprop-2-en-1-one
CID 19558824
3-[(E)-2-pyridin-3-ylethenyl]pyridine;zinc
CID 175746701
(E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 40700825
molecular hydrogen;(E)-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 168909780
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one
CID 19542807
N-(2-hydroxypropyl)-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 76940045

Frequently Asked Questions

What is the IUPAC name of (E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal?
The IUPAC name of (E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal (CID 126510675) is (E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal.
What is the SMILES notation for (E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal?
The canonical SMILES for (E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal is O=CC(=O)C(C(=O)/C=C/c1cccnc1)C(=O)/C=C/c1cccnc1.
What is the InChIKey of (E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal?
The InChIKey is PHFHEUZFLBLBAE-KQQUZDAGSA-N. The full InChI is InChI=1S/C19H14N2O4/c22-13-18(25)19(16(23)7-5-14-3-1-9-20-11-14)17(24)8-6-15-4-2-10-21-12-15/h1-13,19H/b7-5+,8-6+.
What are the key properties of (E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal?
(E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal has a molecular weight of 334.33 g/mol, XLogP of 1.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal is sourced from PubChem (CID 126510675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).