N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

C20H12Br2N2O3 — CID 135648080

IUPACN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C20H12Br2N2O3/c21-15-7-11(8-16(22)19(15)25)10-23-24-20(26)18-9-14-13-4-2-1-3-12(13)5-6-17(14)27-18/h1-10,25H,(H,24,26)/b23-10+
InChIKeyIXMFDGKJBVOJRF-AUEPDCJTSA-N
MW488.14 g/mol
LogP5.58
Rot. Bonds3

About N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 135648080) has the molecular formula C20H12Br2N2O3 and a molecular weight of 488.14 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
PubChem CID135648080
Molecular FormulaC20H12Br2N2O3
Molecular Weight488.14 g/mol
Exact Mass485.92
IUPAC NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C20H12Br2N2O3/c21-15-7-11(8-16(22)19(15)25)10-23-24-20(26)18-9-14-13-4-2-1-3-12(13)5-6-17(14)27-18/h1-10,25H,(H,24,26)/b23-10+
InChIKeyIXMFDGKJBVOJRF-AUEPDCJTSA-N
XLogP5.58
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.14
LogP ≤ 55.58
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)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 135648080) is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)c1cc2c(ccc3ccccc32)o1.
What is the InChIKey of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The InChIKey is IXMFDGKJBVOJRF-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H12Br2N2O3/c21-15-7-11(8-16(22)19(15)25)10-23-24-20(26)18-9-14-13-4-2-1-3-12(13)5-6-17(14)27-18/h1-10,25H,(H,24,26)/b23-10+.
What are the key properties of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 488.14 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 135648080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).