(1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one

C17H16N2O3 — CID 58442631

IUPAC(1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/C(=O)/C=C/c2ccnc(OC)c2)cn1
InChIInChI=1S/C17H16N2O3/c1-21-16-8-5-14(12-19-16)4-7-15(20)6-3-13-9-10-18-17(11-13)22-2/h3-12H,1-2H3/b6-3+,7-4+
InChIKeySNJBCIGUIWGMDJ-XOKGJFMYSA-N
MW296.33 g/mol
LogP2.79
Rot. Bonds6

About (1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one

(1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one (PubChem CID 58442631) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one
PubChem CID58442631
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/C(=O)/C=C/c2ccnc(OC)c2)cn1
InChIInChI=1S/C17H16N2O3/c1-21-16-8-5-14(12-19-16)4-7-15(20)6-3-13-9-10-18-17(11-13)22-2/h3-12H,1-2H3/b6-3+,7-4+
InChIKeySNJBCIGUIWGMDJ-XOKGJFMYSA-N
XLogP2.79
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one with MolForge

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Related Compounds

(E)-4-(6-methoxy-3-pyridinyl)but-3-en-2-one
CID 90890451
(Z)-3-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 55267756
2-methoxy-5-[(Z)-2-nitrosoprop-1-enyl]pyridine
CID 89164549
2-methoxy-5-[(Z)-2-methoxyethenyl]pyridine
CID 45091043
N-[4-(6-methoxy-3-pyridinyl)but-3-enyl]acetamide
CID 170488425
(E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid
CID 104831016
6-methoxypyridine-3-carbaldehyde
CID 3364576
methyl 3-(2-bromo-4-pyridinyl)prop-2-enoate
CID 169479763
(E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
CID 177248551
(E)-4-(6-methoxy-3-pyridinyl)but-3-en-2-ol
CID 114939091
(E)-3-(3,4-dichlorophenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 162395253
(E)-N-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 51305933

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one (CID 58442631) is (1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one is COc1ccc(/C=C/C(=O)/C=C/c2ccnc(OC)c2)cn1.
What is the InChIKey of (1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one?
The InChIKey is SNJBCIGUIWGMDJ-XOKGJFMYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-21-16-8-5-14(12-19-16)4-7-15(20)6-3-13-9-10-18-17(11-13)22-2/h3-12H,1-2H3/b6-3+,7-4+.
What are the key properties of (1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one?
(1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one has a molecular weight of 296.33 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one is sourced from PubChem (CID 58442631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).