2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

C24H24ClN3O4 — CID 19567439

IUPAC2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCCOc1cc(/C=C/C(=O)c2nn(C)cc2Cl)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C24H24ClN3O4/c1-4-31-22-13-17(9-11-20(29)24-18(25)14-28(3)27-24)10-12-21(22)32-15-23(30)26-19-8-6-5-7-16(19)2/h5-14H,4,15H2,1-3H3,(H,26,30)/b11-9+
InChIKeyHHPZMVFULLDPQM-PKNBQFBNSA-N
MW453.93 g/mol
LogP4.69
Rot. Bonds9

About 2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 19567439) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
PubChem CID19567439
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCCOc1cc(/C=C/C(=O)c2nn(C)cc2Cl)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C24H24ClN3O4/c1-4-31-22-13-17(9-11-20(29)24-18(25)14-28(3)27-24)10-12-21(22)32-15-23(30)26-19-8-6-5-7-16(19)2/h5-14H,4,15H2,1-3H3,(H,26,30)/b11-9+
InChIKeyHHPZMVFULLDPQM-PKNBQFBNSA-N
XLogP4.69
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.69
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-[2-ethoxy-4-[(E)-3-(1-ethylpyrazol-3-yl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 19563503
2-[2-ethoxy-4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 19562910
2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 19556620
2-[4-[(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19554872
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19567406
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19617913
2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126016728
2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126407749
(E)-N-(2-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732821
2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 1019087
2-[2-ethoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126350736
2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19545012

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 19567439) is 2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is CCOc1cc(/C=C/C(=O)c2nn(C)cc2Cl)ccc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is HHPZMVFULLDPQM-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-4-31-22-13-17(9-11-20(29)24-18(25)14-28(3)27-24)10-12-21(22)32-15-23(30)26-19-8-6-5-7-16(19)2/h5-14H,4,15H2,1-3H3,(H,26,30)/b11-9+.
What are the key properties of 2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 453.93 g/mol, XLogP of 4.69, 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-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 19567439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).