2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

C21H15Br2N3O3 — CID 135419971

IUPAC2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESO=C(N/N=C/c1ccc(O)c(Br)c1)c1ccc(NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C21H15Br2N3O3/c22-17-4-2-1-3-16(17)21(29)25-15-8-6-14(7-9-15)20(28)26-24-12-13-5-10-19(27)18(23)11-13/h1-12,27H,(H,25,29)(H,26,28)/b24-12+
InChIKeyGWZPQSKUVJRQGX-WYMPLXKRSA-N
MW517.18 g/mol
LogP4.93
Rot. Bonds5

About 2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 135419971) has the molecular formula C21H15Br2N3O3 and a molecular weight of 517.18 g/mol. Its IUPAC name is 2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID135419971
Molecular FormulaC21H15Br2N3O3
Molecular Weight517.18 g/mol
Exact Mass514.95
IUPAC Name2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESO=C(N/N=C/c1ccc(O)c(Br)c1)c1ccc(NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C21H15Br2N3O3/c22-17-4-2-1-3-16(17)21(29)25-15-8-6-14(7-9-15)20(28)26-24-12-13-5-10-19(27)18(23)11-13/h1-12,27H,(H,25,29)(H,26,28)/b24-12+
InChIKeyGWZPQSKUVJRQGX-WYMPLXKRSA-N
XLogP4.93
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.18
LogP ≤ 54.93
H-Bond Donors ≤ 53
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

2-bromo-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 136852060
2-bromo-N-[4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 135510989
2-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 136802196
2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 136802144
3-acetamido-N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 135842502
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 135426068
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
CID 135420166
N-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 135560246
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide
CID 137065167
2-bromo-N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]benzamide
CID 7832175
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-iodobenzamide
CID 137020316
N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
CID 135929951

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (CID 135419971) is 2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is O=C(N/N=C/c1ccc(O)c(Br)c1)c1ccc(NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is GWZPQSKUVJRQGX-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H15Br2N3O3/c22-17-4-2-1-3-16(17)21(29)25-15-8-6-14(7-9-15)20(28)26-24-12-13-5-10-19(27)18(23)11-13/h1-12,27H,(H,25,29)(H,26,28)/b24-12+.
What are the key properties of 2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 517.18 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 135419971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).