2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide

C29H28BrN3O5 — CID 19655759

IUPAC2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCCOc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)N=C2C)cc(Br)c1OCC(=O)Nc1ccccc1OC
InChIInChI=1S/C29H28BrN3O5/c1-5-37-26-16-20(14-22-19(3)32-33(29(22)35)21-12-10-18(2)11-13-21)15-23(30)28(26)38-17-27(34)31-24-8-6-7-9-25(24)36-4/h6-16H,5,17H2,1-4H3,(H,31,34)/b22-14+
InChIKeyPDBLDVSPNOSVFE-HYARGMPZSA-N
MW578.46 g/mol
LogP5.99
Rot. Bonds9

About 2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide

2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 19655759) has the molecular formula C29H28BrN3O5 and a molecular weight of 578.46 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
PubChem CID19655759
Molecular FormulaC29H28BrN3O5
Molecular Weight578.46 g/mol
Exact Mass577.12
IUPAC Name2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCCOc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)N=C2C)cc(Br)c1OCC(=O)Nc1ccccc1OC
InChIInChI=1S/C29H28BrN3O5/c1-5-37-26-16-20(14-22-19(3)32-33(29(22)35)21-12-10-18(2)11-13-21)15-23(30)28(26)38-17-27(34)31-24-8-6-7-9-25(24)36-4/h6-16H,5,17H2,1-4H3,(H,31,34)/b22-14+
InChIKeyPDBLDVSPNOSVFE-HYARGMPZSA-N
XLogP5.99
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.46
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide
CID 19655925
4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 4174750
4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3948330
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
2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126096804
2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 168599410
2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126223740
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126235533
2-(4-bromophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1333642

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (CID 19655759) is 2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is CCOc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)N=C2C)cc(Br)c1OCC(=O)Nc1ccccc1OC.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The InChIKey is PDBLDVSPNOSVFE-HYARGMPZSA-N. The full InChI is InChI=1S/C29H28BrN3O5/c1-5-37-26-16-20(14-22-19(3)32-33(29(22)35)21-12-10-18(2)11-13-21)15-23(30)28(26)38-17-27(34)31-24-8-6-7-9-25(24)36-4/h6-16H,5,17H2,1-4H3,(H,31,34)/b22-14+.
What are the key properties of 2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 578.46 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 19655759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).