3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide

C16H13Br3N2O3 — CID 135579634

IUPAC3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2cccc(Br)c2)c(Br)c(Br)c1O
InChIInChI=1S/C16H13Br3N2O3/c1-2-24-12-7-10(13(18)14(19)15(12)22)8-20-21-16(23)9-4-3-5-11(17)6-9/h3-8,22H,2H2,1H3,(H,21,23)/b20-8+
InChIKeyLJRAYFHJXKWIRJ-DNTJNYDQSA-N
MW521.00 g/mol
LogP4.84
Rot. Bonds5

About 3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide

3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide (PubChem CID 135579634) has the molecular formula C16H13Br3N2O3 and a molecular weight of 521.00 g/mol. Its IUPAC name is 3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
PubChem CID135579634
Molecular FormulaC16H13Br3N2O3
Molecular Weight521.00 g/mol
Exact Mass517.85
IUPAC Name3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2cccc(Br)c2)c(Br)c(Br)c1O
InChIInChI=1S/C16H13Br3N2O3/c1-2-24-12-7-10(13(18)14(19)15(12)22)8-20-21-16(23)9-4-3-5-11(17)6-9/h3-8,22H,2H2,1H3,(H,21,23)/b20-8+
InChIKeyLJRAYFHJXKWIRJ-DNTJNYDQSA-N
XLogP4.84
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.00
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136865713
N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4127699
3-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide
CID 135590040
2-chloro-N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135926015
2-chloro-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135821657
N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137162400
2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126207694
N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 135644732
(2R)-N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 136816629
4-bromo-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 1356754
4-bromo-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135642919
N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137080251

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide (CID 135579634) is 3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide is CCOc1cc(/C=N/NC(=O)c2cccc(Br)c2)c(Br)c(Br)c1O.
What is the InChIKey of 3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide?
The InChIKey is LJRAYFHJXKWIRJ-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H13Br3N2O3/c1-2-24-12-7-10(13(18)14(19)15(12)22)8-20-21-16(23)9-4-3-5-11(17)6-9/h3-8,22H,2H2,1H3,(H,21,23)/b20-8+.
What are the key properties of 3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide?
3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide has a molecular weight of 521.00 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135579634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).