2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

C21H24Br2N2O4 — CID 135644774

IUPAC2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2c(C(C)C)cc(Br)c(C)c2Br)ccc1O
InChIInChI=1S/C21H24Br2N2O4/c1-5-28-18-8-14(6-7-17(18)26)10-24-25-19(27)11-29-21-15(12(2)3)9-16(22)13(4)20(21)23/h6-10,12,26H,5,11H2,1-4H3,(H,25,27)/b24-10+
InChIKeyPSXJLOLKYJRMLM-YSURURNPSA-N
MW528.24 g/mol
LogP5.28
Rot. Bonds8

About 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135644774) has the molecular formula C21H24Br2N2O4 and a molecular weight of 528.24 g/mol. Its IUPAC name is 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135644774
Molecular FormulaC21H24Br2N2O4
Molecular Weight528.24 g/mol
Exact Mass526.01
IUPAC Name2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2c(C(C)C)cc(Br)c(C)c2Br)ccc1O
InChIInChI=1S/C21H24Br2N2O4/c1-5-28-18-8-14(6-7-17(18)26)10-24-25-19(27)11-29-21-15(12(2)3)9-16(22)13(4)20(21)23/h6-10,12,26H,5,11H2,1-4H3,(H,25,27)/b24-10+
InChIKeyPSXJLOLKYJRMLM-YSURURNPSA-N
XLogP5.28
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.24
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135560414
2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 6280107
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-propan-2-ylphenoxy)acetamide
CID 135603999
2-(2,6-dimethylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135419496
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 19190303
2-(2,4-dibromophenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135604458
2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide
CID 6001406
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide
CID 46501938
2-[2-[[[2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4615385
N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
2-(3,4-dimethylphenoxy)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 689586
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136671547

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (CID 135644774) is 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is CCOc1cc(/C=N/NC(=O)COc2c(C(C)C)cc(Br)c(C)c2Br)ccc1O.
What is the InChIKey of 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is PSXJLOLKYJRMLM-YSURURNPSA-N. The full InChI is InChI=1S/C21H24Br2N2O4/c1-5-28-18-8-14(6-7-17(18)26)10-24-25-19(27)11-29-21-15(12(2)3)9-16(22)13(4)20(21)23/h6-10,12,26H,5,11H2,1-4H3,(H,25,27)/b24-10+.
What are the key properties of 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 528.24 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135644774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).