2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

C28H25Cl2N3O4 — CID 19655669

IUPAC2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H25Cl2N3O4/c1-4-36-26-14-19(7-12-25(26)37-16-27(34)31-20-8-5-17(2)6-9-20)13-22-18(3)32-33(28(22)35)21-10-11-23(29)24(30)15-21/h5-15H,4,16H2,1-3H3,(H,31,34)/b22-13+
InChIKeyCWYXLHVRFXUWKI-LPYMAVHISA-N
MW538.43 g/mol
LogP6.52
Rot. Bonds8

About 2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 19655669) has the molecular formula C28H25Cl2N3O4 and a molecular weight of 538.43 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID19655669
Molecular FormulaC28H25Cl2N3O4
Molecular Weight538.43 g/mol
Exact Mass537.12
IUPAC Name2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H25Cl2N3O4/c1-4-36-26-14-19(7-12-25(26)37-16-27(34)31-20-8-5-17(2)6-9-20)13-22-18(3)32-33(28(22)35)21-10-11-23(29)24(30)15-21/h5-15H,4,16H2,1-3H3,(H,31,34)/b22-13+
InChIKeyCWYXLHVRFXUWKI-LPYMAVHISA-N
XLogP6.52
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.43
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] acetate
CID 3111750
2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126011203
N-(4-chlorophenyl)-2-[4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
CID 126228647
N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide
CID 19655925
2-[4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126370732
methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 6247266
N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide
CID 4075865
N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide
CID 6003927
N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide
CID 6521429
ethyl 2-[2-ethoxy-4-[(Z)-[3-methyl-1-(3-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetate
CID 1221096
3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19616784
2-[2-ethoxy-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126230078

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 19655669) is 2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is CWYXLHVRFXUWKI-LPYMAVHISA-N. The full InChI is InChI=1S/C28H25Cl2N3O4/c1-4-36-26-14-19(7-12-25(26)37-16-27(34)31-20-8-5-17(2)6-9-20)13-22-18(3)32-33(28(22)35)21-10-11-23(29)24(30)15-21/h5-15H,4,16H2,1-3H3,(H,31,34)/b22-13+.
What are the key properties of 2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 538.43 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 19655669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).