N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

C20H13BrN2O3 — CID 135494677

IUPACN-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1ccc(O)c(Br)c1)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C20H13BrN2O3/c21-16-9-12(5-7-17(16)24)11-22-23-20(25)19-10-15-14-4-2-1-3-13(14)6-8-18(15)26-19/h1-11,24H,(H,23,25)/b22-11+
InChIKeyYWCFOXHTOYJSAX-SSDVNMTOSA-N
MW409.24 g/mol
LogP4.82
Rot. Bonds3

About N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 135494677) has the molecular formula C20H13BrN2O3 and a molecular weight of 409.24 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
PubChem CID135494677
Molecular FormulaC20H13BrN2O3
Molecular Weight409.24 g/mol
Exact Mass408.01
IUPAC NameN-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1ccc(O)c(Br)c1)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C20H13BrN2O3/c21-16-9-12(5-7-17(16)24)11-22-23-20(25)19-10-15-14-4-2-1-3-13(14)6-8-18(15)26-19/h1-11,24H,(H,23,25)/b22-11+
InChIKeyYWCFOXHTOYJSAX-SSDVNMTOSA-N
XLogP4.82
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 54.82
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 135494677) is N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is O=C(N/N=C/c1ccc(O)c(Br)c1)c1cc2c(ccc3ccccc32)o1.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The InChIKey is YWCFOXHTOYJSAX-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H13BrN2O3/c21-16-9-12(5-7-17(16)24)11-22-23-20(25)19-10-15-14-4-2-1-3-13(14)6-8-18(15)26-19/h1-11,24H,(H,23,25)/b22-11+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 409.24 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 135494677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).