N-[4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-nitrobenzamide

C27H17N5O4 — CID 4614056

IUPACN-[4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccc(-c4nc5ccccc5o4)cc3[nH]2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H17N5O4/c33-26(17-7-12-20(13-8-17)32(34)35)28-19-10-5-16(6-11-19)25-29-21-14-9-18(15-23(21)30-25)27-31-22-3-1-2-4-24(22)36-27/h1-15H,(H,28,33)(H,29,30)
InChIKeyGLXBFPCFOJUPEQ-UHFFFAOYSA-N
MW475.46 g/mol
LogP6.20
Rot. Bonds5

About N-[4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-nitrobenzamide

N-[4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-nitrobenzamide (PubChem CID 4614056) has the molecular formula C27H17N5O4 and a molecular weight of 475.46 g/mol. Its IUPAC name is N-[4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-nitrobenzamide
PubChem CID4614056
Molecular FormulaC27H17N5O4
Molecular Weight475.46 g/mol
Exact Mass475.13
IUPAC NameN-[4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccc(-c4nc5ccccc5o4)cc3[nH]2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H17N5O4/c33-26(17-7-12-20(13-8-17)32(34)35)28-19-10-5-16(6-11-19)25-29-21-14-9-18(15-23(21)30-25)27-31-22-3-1-2-4-24(22)36-27/h1-15H,(H,28,33)(H,29,30)
InChIKeyGLXBFPCFOJUPEQ-UHFFFAOYSA-N
XLogP6.20
TPSA126.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-nitrobenzamide (CID 4614056) is N-[4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-nitrobenzamide is O=C(Nc1ccc(-c2nc3ccc(-c4nc5ccccc5o4)cc3[nH]2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-nitrobenzamide?
The InChIKey is GLXBFPCFOJUPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N5O4/c33-26(17-7-12-20(13-8-17)32(34)35)28-19-10-5-16(6-11-19)25-29-21-14-9-18(15-23(21)30-25)27-31-22-3-1-2-4-24(22)36-27/h1-15H,(H,28,33)(H,29,30).
What are the key properties of N-[4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-nitrobenzamide?
N-[4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-nitrobenzamide has a molecular weight of 475.46 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-yl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 4614056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).