3-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethoxy-5-methoxybenzamide

C17H17BrN2O5 — CID 135811577

IUPAC3-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethoxy-5-methoxybenzamide
SMILESCCOc1c(Br)cc(C(=O)N/N=C/c2ccc(O)cc2O)cc1OC
InChIInChI=1S/C17H17BrN2O5/c1-3-25-16-13(18)6-11(7-15(16)24-2)17(23)20-19-9-10-4-5-12(21)8-14(10)22/h4-9,21-22H,3H2,1-2H3,(H,20,23)/b19-9+
InChIKeyYTILFRHJPRZWSL-DJKKODMXSA-N
MW409.24 g/mol
LogP3.03
Rot. Bonds6

About 3-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethoxy-5-methoxybenzamide

3-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethoxy-5-methoxybenzamide (PubChem CID 135811577) has the molecular formula C17H17BrN2O5 and a molecular weight of 409.24 g/mol. Its IUPAC name is 3-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethoxy-5-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethoxy-5-methoxybenzamide
PubChem CID135811577
Molecular FormulaC17H17BrN2O5
Molecular Weight409.24 g/mol
Exact Mass408.03
IUPAC Name3-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethoxy-5-methoxybenzamide
SMILESCCOc1c(Br)cc(C(=O)N/N=C/c2ccc(O)cc2O)cc1OC
InChIInChI=1S/C17H17BrN2O5/c1-3-25-16-13(18)6-11(7-15(16)24-2)17(23)20-19-9-10-4-5-12(21)8-14(10)22/h4-9,21-22H,3H2,1-2H3,(H,20,23)/b19-9+
InChIKeyYTILFRHJPRZWSL-DJKKODMXSA-N
XLogP3.03
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-methoxyphenoxy)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136749314
3-bromo-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-ethoxy-5-methoxybenzamide
CID 9259628
N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 135998435
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136778476
3-bromo-4-ethoxy-N-[(Z)-2-ethylbutylideneamino]-5-methoxybenzamide
CID 9466681
4-bromo-N-[(Z)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135504175
N-[(E)-(3,5-dibromo-2-ethoxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126324715
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethylbenzamide
CID 135673755
3-bromo-4-ethoxy-N-(heptan-4-ylideneamino)-5-methoxybenzamide
CID 9466612
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135628281
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135781705
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135470918

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethoxy-5-methoxybenzamide?
The IUPAC name of 3-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethoxy-5-methoxybenzamide (CID 135811577) is 3-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethoxy-5-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethoxy-5-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethoxy-5-methoxybenzamide is CCOc1c(Br)cc(C(=O)N/N=C/c2ccc(O)cc2O)cc1OC.
What is the InChIKey of 3-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethoxy-5-methoxybenzamide?
The InChIKey is YTILFRHJPRZWSL-DJKKODMXSA-N. The full InChI is InChI=1S/C17H17BrN2O5/c1-3-25-16-13(18)6-11(7-15(16)24-2)17(23)20-19-9-10-4-5-12(21)8-14(10)22/h4-9,21-22H,3H2,1-2H3,(H,20,23)/b19-9+.
What are the key properties of 3-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethoxy-5-methoxybenzamide?
3-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethoxy-5-methoxybenzamide has a molecular weight of 409.24 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethoxy-5-methoxybenzamide is sourced from PubChem (CID 135811577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).