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

C21H16BrN3O3 — CID 135510989

IUPAC2-bromo-N-[4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESO=C(N/N=C/c1ccc(O)cc1)c1ccc(NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C21H16BrN3O3/c22-19-4-2-1-3-18(19)21(28)24-16-9-7-15(8-10-16)20(27)25-23-13-14-5-11-17(26)12-6-14/h1-13,26H,(H,24,28)(H,25,27)/b23-13+
InChIKeyCCAMNSFQNUUGRB-YDZHTSKRSA-N
MW438.28 g/mol
LogP4.17
Rot. Bonds5

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

2-bromo-N-[4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 135510989) has the molecular formula C21H16BrN3O3 and a molecular weight of 438.28 g/mol. Its IUPAC name is 2-bromo-N-[4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID135510989
Molecular FormulaC21H16BrN3O3
Molecular Weight438.28 g/mol
Exact Mass437.04
IUPAC Name2-bromo-N-[4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESO=C(N/N=C/c1ccc(O)cc1)c1ccc(NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C21H16BrN3O3/c22-19-4-2-1-3-18(19)21(28)24-16-9-7-15(8-10-16)20(27)25-23-13-14-5-11-17(26)12-6-14/h1-13,26H,(H,24,28)(H,25,27)/b23-13+
InChIKeyCCAMNSFQNUUGRB-YDZHTSKRSA-N
XLogP4.17
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 54.17
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-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 135419971
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
4-N-hydroxy-1-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 135883029
4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide;methanol
CID 139076899
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-phenylbenzamide
CID 136661498
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165
2-[(4-chlorobenzoyl)amino]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 136678597
4-hydroxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 789070
4-amino-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 136742442
2-bromo-N-[(3-hydroxyphenyl)methylideneamino]benzamide
CID 2690759
2-bromo-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 136852060

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-bromo-N-[4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (CID 135510989) is 2-bromo-N-[4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is O=C(N/N=C/c1ccc(O)cc1)c1ccc(NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is CCAMNSFQNUUGRB-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H16BrN3O3/c22-19-4-2-1-3-18(19)21(28)24-16-9-7-15(8-10-16)20(27)25-23-13-14-5-11-17(26)12-6-14/h1-13,26H,(H,24,28)(H,25,27)/b23-13+.
What are the key properties of 2-bromo-N-[4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
2-bromo-N-[4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 438.28 g/mol, XLogP of 4.17, 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)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 135510989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).