3-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide

C16H13BrCl2N2O3 — CID 135590040

IUPAC3-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide
SMILESCCOc1cc(Cl)c(Cl)c(/C=N/NC(=O)c2cccc(Br)c2)c1O
InChIInChI=1S/C16H13BrCl2N2O3/c1-2-24-13-7-12(18)14(19)11(15(13)22)8-20-21-16(23)9-4-3-5-10(17)6-9/h3-8,22H,2H2,1H3,(H,21,23)/b20-8+
InChIKeyNZQSFGUERJVXSZ-DNTJNYDQSA-N
MW432.10 g/mol
LogP4.62
Rot. Bonds5

About 3-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide

3-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide (PubChem CID 135590040) has the molecular formula C16H13BrCl2N2O3 and a molecular weight of 432.10 g/mol. Its IUPAC name is 3-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide
PubChem CID135590040
Molecular FormulaC16H13BrCl2N2O3
Molecular Weight432.10 g/mol
Exact Mass429.95
IUPAC Name3-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide
SMILESCCOc1cc(Cl)c(Cl)c(/C=N/NC(=O)c2cccc(Br)c2)c1O
InChIInChI=1S/C16H13BrCl2N2O3/c1-2-24-13-7-12(18)14(19)11(15(13)22)8-20-21-16(23)9-4-3-5-10(17)6-9/h3-8,22H,2H2,1H3,(H,21,23)/b20-8+
InChIKeyNZQSFGUERJVXSZ-DNTJNYDQSA-N
XLogP4.62
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.10
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide
CID 3611587
2-bromo-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide
CID 135926011
3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135579634
N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 135641587
2-bromobenzohydrazide;2-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide;bis(2,3-dichloro-5-ethoxy-6-hydroxybenzaldehyde);3-ethoxy-2-hydroxybenzaldehyde
CID 172955945
3-bromo-N-[(2,6-dichlorophenyl)methylideneamino]benzamide
CID 1103001
3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135613492
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-hydroxybenzamide
CID 135673817
N-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-fluorobenzamide
CID 795240
N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide
CID 135629464
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135643375
2-[2-[(E)-[(3-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126207694

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide (CID 135590040) is 3-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide is CCOc1cc(Cl)c(Cl)c(/C=N/NC(=O)c2cccc(Br)c2)c1O.
What is the InChIKey of 3-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide?
The InChIKey is NZQSFGUERJVXSZ-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H13BrCl2N2O3/c1-2-24-13-7-12(18)14(19)11(15(13)22)8-20-21-16(23)9-4-3-5-10(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-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide?
3-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide has a molecular weight of 432.10 g/mol, XLogP of 4.62, 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-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135590040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).