N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide

C26H17N3O4 — CID 3646592

IUPACN-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide
SMILESO=C(Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H17N3O4/c30-25(19-12-10-18(11-13-19)17-6-2-1-3-7-17)27-22-9-5-4-8-21(22)26-28-23-15-14-20(29(31)32)16-24(23)33-26/h1-16H,(H,27,30)
InChIKeyNGBPOJRRJUSACT-UHFFFAOYSA-N
MW435.44 g/mol
LogP6.32
Rot. Bonds5

About N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide

N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide (PubChem CID 3646592) has the molecular formula C26H17N3O4 and a molecular weight of 435.44 g/mol. Its IUPAC name is N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide
PubChem CID3646592
Molecular FormulaC26H17N3O4
Molecular Weight435.44 g/mol
Exact Mass435.12
IUPAC NameN-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide
SMILESO=C(Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H17N3O4/c30-25(19-12-10-18(11-13-19)17-6-2-1-3-7-17)27-22-9-5-4-8-21(22)26-28-23-15-14-20(29(31)32)16-24(23)33-26/h1-16H,(H,27,30)
InChIKeyNGBPOJRRJUSACT-UHFFFAOYSA-N
XLogP6.32
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3646590
4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4168190
3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5048093
2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5049639
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide
CID 3364996
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide
CID 4533523
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 4525881
3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide
CID 4058209
3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid
CID 136791037
4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide
CID 4096409
N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide
CID 4524647
N-(2-chloro-5-nitrophenyl)-4-phenylbenzamide
CID 5222418

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide?
The IUPAC name of N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide (CID 3646592) is N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide.
What is the SMILES notation for N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide?
The canonical SMILES for N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide is O=C(Nc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2o1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide?
The InChIKey is NGBPOJRRJUSACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3O4/c30-25(19-12-10-18(11-13-19)17-6-2-1-3-7-17)27-22-9-5-4-8-21(22)26-28-23-15-14-20(29(31)32)16-24(23)33-26/h1-16H,(H,27,30).
What are the key properties of N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide?
N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide has a molecular weight of 435.44 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide is sourced from PubChem (CID 3646592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).