N-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide

C17H16Br2N2O4 — CID 139301914

IUPACN-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
SMILESCCOc1cc(Br)c(Br)c(/C=N/NC(=O)c2ccccc2OC)c1O
InChIInChI=1S/C17H16Br2N2O4/c1-3-25-14-8-12(18)15(19)11(16(14)22)9-20-21-17(23)10-6-4-5-7-13(10)24-2/h4-9,22H,3H2,1-2H3,(H,21,23)/b20-9+
InChIKeyMULCWGXYIOFIJH-AWQFTUOYSA-N
MW472.13 g/mol
LogP4.09
Rot. Bonds6

About N-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide

N-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide (PubChem CID 139301914) has the molecular formula C17H16Br2N2O4 and a molecular weight of 472.13 g/mol. Its IUPAC name is N-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
PubChem CID139301914
Molecular FormulaC17H16Br2N2O4
Molecular Weight472.13 g/mol
Exact Mass469.95
IUPAC NameN-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
SMILESCCOc1cc(Br)c(Br)c(/C=N/NC(=O)c2ccccc2OC)c1O
InChIInChI=1S/C17H16Br2N2O4/c1-3-25-14-8-12(18)15(19)11(16(14)22)9-20-21-17(23)10-6-4-5-7-13(10)24-2/h4-9,22H,3H2,1-2H3,(H,21,23)/b20-9+
InChIKeyMULCWGXYIOFIJH-AWQFTUOYSA-N
XLogP4.09
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.13
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 4518563
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 3632483
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 135717463
2-bromo-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide
CID 135926011
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-methoxybenzamide
CID 137117417
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 124605332
N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 135578539
N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 136793261
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 137061149
N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 135578986
methyl N-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 4598161
methyl N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 136747503

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide?
The IUPAC name of N-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide (CID 139301914) is N-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide.
What is the SMILES notation for N-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide?
The canonical SMILES for N-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide is CCOc1cc(Br)c(Br)c(/C=N/NC(=O)c2ccccc2OC)c1O.
What is the InChIKey of N-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide?
The InChIKey is MULCWGXYIOFIJH-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O4/c1-3-25-14-8-12(18)15(19)11(16(14)22)9-20-21-17(23)10-6-4-5-7-13(10)24-2/h4-9,22H,3H2,1-2H3,(H,21,23)/b20-9+.
What are the key properties of N-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide?
N-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide has a molecular weight of 472.13 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide is sourced from PubChem (CID 139301914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).