N-[(E)-(4-phenoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide

C20H14N4O3 — CID 45109358

IUPACN-[(E)-(4-phenoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc(Oc2ccccc2)cc1)c1ccc2nonc2c1
InChIInChI=1S/C20H14N4O3/c25-20(15-8-11-18-19(12-15)24-27-23-18)22-21-13-14-6-9-17(10-7-14)26-16-4-2-1-3-5-16/h1-13H,(H,22,25)/b21-13+
InChIKeyAGXNSHZMYKXSQG-FYJGNVAPSA-N
MW358.36 g/mol
LogP3.78
Rot. Bonds5

About N-[(E)-(4-phenoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide

N-[(E)-(4-phenoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 45109358) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is N-[(E)-(4-phenoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-phenoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID45109358
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC NameN-[(E)-(4-phenoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc(Oc2ccccc2)cc1)c1ccc2nonc2c1
InChIInChI=1S/C20H14N4O3/c25-20(15-8-11-18-19(12-15)24-27-23-18)22-21-13-14-6-9-17(10-7-14)26-16-4-2-1-3-5-16/h1-13H,(H,22,25)/b21-13+
InChIKeyAGXNSHZMYKXSQG-FYJGNVAPSA-N
XLogP3.78
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-(4-phenoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[(E)-(4-phenoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (CID 45109358) is N-[(E)-(4-phenoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-phenoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-phenoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is O=C(N/N=C/c1ccc(Oc2ccccc2)cc1)c1ccc2nonc2c1.
What is the InChIKey of N-[(E)-(4-phenoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is AGXNSHZMYKXSQG-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H14N4O3/c25-20(15-8-11-18-19(12-15)24-27-23-18)22-21-13-14-6-9-17(10-7-14)26-16-4-2-1-3-5-16/h1-13H,(H,22,25)/b21-13+.
What are the key properties of N-[(E)-(4-phenoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
N-[(E)-(4-phenoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 358.36 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-phenoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 45109358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).