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

C25H27N3O4 — CID 19554872

IUPAC2-[4-[(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCCn1cc(C(=O)/C=C/c2ccc(OCC(=O)Nc3ccccc3C)c(OC)c2)c(C)n1
InChIInChI=1S/C25H27N3O4/c1-5-28-15-20(18(3)27-28)22(29)12-10-19-11-13-23(24(14-19)31-4)32-16-25(30)26-21-9-7-6-8-17(21)2/h6-15H,5,16H2,1-4H3,(H,26,30)/b12-10+
InChIKeyJLNVCNKTBQQAHA-ZRDIBKRKSA-N
MW433.51 g/mol
LogP4.44
Rot. Bonds9

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

2-[4-[(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 19554872) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[4-[(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
PubChem CID19554872
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-[4-[(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCCn1cc(C(=O)/C=C/c2ccc(OCC(=O)Nc3ccccc3C)c(OC)c2)c(C)n1
InChIInChI=1S/C25H27N3O4/c1-5-28-15-20(18(3)27-28)22(29)12-10-19-11-13-23(24(14-19)31-4)32-16-25(30)26-21-9-7-6-8-17(21)2/h6-15H,5,16H2,1-4H3,(H,26,30)/b12-10+
InChIKeyJLNVCNKTBQQAHA-ZRDIBKRKSA-N
XLogP4.44
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 ≤ 54.44
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-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19567439
2-[4-[(E)-3-(1,3-dimethylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 19556620
2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19545012
2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19542754
2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19562713
2-[2-ethoxy-4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 19562910
(E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19554681
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-phenylacetamide
CID 19567091
2-[2-ethoxy-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-phenylacetamide
CID 19567092
2-methoxy-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126016968
2-[4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 19562908

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 19554872) is 2-[4-[(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is CCn1cc(C(=O)/C=C/c2ccc(OCC(=O)Nc3ccccc3C)c(OC)c2)c(C)n1.
What is the InChIKey of 2-[4-[(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is JLNVCNKTBQQAHA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-5-28-15-20(18(3)27-28)22(29)12-10-19-11-13-23(24(14-19)31-4)32-16-25(30)26-21-9-7-6-8-17(21)2/h6-15H,5,16H2,1-4H3,(H,26,30)/b12-10+.
What are the key properties of 2-[4-[(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
2-[4-[(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 433.51 g/mol, XLogP of 4.44, 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-(1-ethyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 19554872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).