4-[(S)-amino-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methyl]benzonitrile

C26H19N5O3 — CID 44565020

IUPAC4-[(S)-amino-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methyl]benzonitrile
SMILESCn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1
InChIInChI=1S/C26H19N5O3/c1-30-16-29-15-23(30)26(28,20-9-7-17(14-27)8-10-20)24-12-19-11-21(31(32)33)13-22(25(19)34-24)18-5-3-2-4-6-18/h2-13,15-16H,28H2,1H3/t26-/m0/s1
InChIKeyXFLDZCZKAVQGOE-SANMLTNESA-N
MW449.47 g/mol
LogP4.86
Rot. Bonds5

About 4-[(S)-amino-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methyl]benzonitrile

4-[(S)-amino-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methyl]benzonitrile (PubChem CID 44565020) has the molecular formula C26H19N5O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 4-[(S)-amino-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(S)-amino-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methyl]benzonitrile
PubChem CID44565020
Molecular FormulaC26H19N5O3
Molecular Weight449.47 g/mol
Exact Mass449.15
IUPAC Name4-[(S)-amino-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methyl]benzonitrile
SMILESCn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1
InChIInChI=1S/C26H19N5O3/c1-30-16-29-15-23(30)26(28,20-9-7-17(14-27)8-10-20)24-12-19-11-21(31(32)33)13-22(25(19)34-24)18-5-3-2-4-6-18/h2-13,15-16H,28H2,1H3/t26-/m0/s1
InChIKeyXFLDZCZKAVQGOE-SANMLTNESA-N
XLogP4.86
TPSA123.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 4-[(S)-amino-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(S)-amino-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methyl]benzonitrile (CID 44565020) is 4-[(S)-amino-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(S)-amino-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(S)-amino-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methyl]benzonitrile is Cn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1.
What is the InChIKey of 4-[(S)-amino-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methyl]benzonitrile?
The InChIKey is XFLDZCZKAVQGOE-SANMLTNESA-N. The full InChI is InChI=1S/C26H19N5O3/c1-30-16-29-15-23(30)26(28,20-9-7-17(14-27)8-10-20)24-12-19-11-21(31(32)33)13-22(25(19)34-24)18-5-3-2-4-6-18/h2-13,15-16H,28H2,1H3/t26-/m0/s1.
What are the key properties of 4-[(S)-amino-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methyl]benzonitrile?
4-[(S)-amino-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methyl]benzonitrile has a molecular weight of 449.47 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino-(3-methylimidazol-4-yl)-(5-nitro-7-phenyl-1-benzofuran-2-yl)methyl]benzonitrile is sourced from PubChem (CID 44565020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).