(E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide

C22H21N3O3 — CID 121033283

IUPAC(E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCn2nc(-c3ccccc3)ccc2=O)cc1
InChIInChI=1S/C22H21N3O3/c1-28-19-10-7-17(8-11-19)9-13-21(26)23-15-16-25-22(27)14-12-20(24-25)18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,23,26)/b13-9+
InChIKeyOEBLXHVHSVEZKQ-UKTHLTGXSA-N
MW375.43 g/mol
LogP2.75
Rot. Bonds7

About (E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide (PubChem CID 121033283) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide
PubChem CID121033283
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCn2nc(-c3ccccc3)ccc2=O)cc1
InChIInChI=1S/C22H21N3O3/c1-28-19-10-7-17(8-11-19)9-13-21(26)23-15-16-25-22(27)14-12-20(24-25)18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,23,26)/b13-9+
InChIKeyOEBLXHVHSVEZKQ-UKTHLTGXSA-N
XLogP2.75
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121050358
(E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide
CID 121078617
(E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 121033744
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenyltriazole-4-carboxamide
CID 121033610
N-(4-methoxyphenyl)-4-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 16884439
(E)-3-(4-fluorophenyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]prop-2-enamide
CID 121034389
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]propanamide
CID 41240937
2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide
CID 121033580
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenylethanesulfonamide
CID 16820346
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 121051121
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide
CID 121033526

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide (CID 121033283) is (E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCCn2nc(-c3ccccc3)ccc2=O)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide?
The InChIKey is OEBLXHVHSVEZKQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-28-19-10-7-17(8-11-19)9-13-21(26)23-15-16-25-22(27)14-12-20(24-25)18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,23,26)/b13-9+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide has a molecular weight of 375.43 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 121033283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).