2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

C25H27N3O4 — CID 19567233

IUPAC2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(/C=C/C(=O)c2cc(C)nn2C)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H27N3O4/c1-5-31-24-15-19(8-12-22(29)21-14-18(3)27-28(21)4)9-13-23(24)32-16-25(30)26-20-10-6-17(2)7-11-20/h6-15H,5,16H2,1-4H3,(H,26,30)/b12-8+
InChIKeyXLBJUFBLMBCQJA-XYOKQWHBSA-N
MW433.51 g/mol
LogP4.35
Rot. Bonds9

About 2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 19567233) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID19567233
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(/C=C/C(=O)c2cc(C)nn2C)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H27N3O4/c1-5-31-24-15-19(8-12-22(29)21-14-18(3)27-28(21)4)9-13-23(24)32-16-25(30)26-20-10-6-17(2)7-11-20/h6-15H,5,16H2,1-4H3,(H,26,30)/b12-8+
InChIKeyXLBJUFBLMBCQJA-XYOKQWHBSA-N
XLogP4.35
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 19540809
2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19560745
2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 19556620
(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19567180
2-[2-ethoxy-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-phenylacetamide
CID 19567092
2-[2-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539158
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9493413
2-[4-[(4-acetamidoanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539076
2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126011203
2-[2-ethoxy-4-[(E)-3-(1-ethylpyrazol-3-yl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 19563503
2-[2-methoxy-4-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19560966
2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19567439

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 19567233) is 2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(/C=C/C(=O)c2cc(C)nn2C)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is XLBJUFBLMBCQJA-XYOKQWHBSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-5-31-24-15-19(8-12-22(29)21-14-18(3)27-28(21)4)9-13-23(24)32-16-25(30)26-20-10-6-17(2)7-11-20/h6-15H,5,16H2,1-4H3,(H,26,30)/b12-8+.
What are the key properties of 2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 433.51 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 19567233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).