4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide

C27H18N4O3 — CID 3100260

IUPAC4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nc(-c3ccccc3)nc3ccccc23)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H18N4O3/c32-27(20-12-16-22(17-13-20)31(33)34)28-21-14-10-18(11-15-21)25-23-8-4-5-9-24(23)29-26(30-25)19-6-2-1-3-7-19/h1-17H,(H,28,32)
InChIKeyNBXGWBXXFAESAD-UHFFFAOYSA-N
MW446.47 g/mol
LogP6.12
Rot. Bonds5

About 4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide

4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide (PubChem CID 3100260) has the molecular formula C27H18N4O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide
PubChem CID3100260
Molecular FormulaC27H18N4O3
Molecular Weight446.47 g/mol
Exact Mass446.14
IUPAC Name4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nc(-c3ccccc3)nc3ccccc23)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H18N4O3/c32-27(20-12-16-22(17-13-20)31(33)34)28-21-14-10-18(11-15-21)25-23-8-4-5-9-24(23)29-26(30-25)19-6-2-1-3-7-19/h1-17H,(H,28,32)
InChIKeyNBXGWBXXFAESAD-UHFFFAOYSA-N
XLogP6.12
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 56.12
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

N-[4-(4-phenylquinazolin-2-yl)phenyl]acetamide
CID 4523406
N-[4-(2-phenylquinazolin-4-yl)phenyl]thiophene-2-carboxamide
CID 126189754
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-nitrobenzamide
CID 3584641
N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3134204
6-chloro-2-(4-nitrophenyl)-4-phenylquinazoline
CID 15566178
4-methyl-3-[[4-(4-phenylquinazolin-2-yl)benzoyl]amino]benzoic acid
CID 174610265
N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643
N-[3-(4-nitrophenyl)phenyl]benzamide
CID 170346171
3-nitro-N-(2-phenylquinazolin-4-yl)benzamide
CID 155524329
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
4-fluoro-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 579434
4-methyl-2-(4-nitrophenyl)quinazoline
CID 742061

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide?
The IUPAC name of 4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide (CID 3100260) is 4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide.
What is the SMILES notation for 4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide?
The canonical SMILES for 4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide is O=C(Nc1ccc(-c2nc(-c3ccccc3)nc3ccccc23)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide?
The InChIKey is NBXGWBXXFAESAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O3/c32-27(20-12-16-22(17-13-20)31(33)34)28-21-14-10-18(11-15-21)25-23-8-4-5-9-24(23)29-26(30-25)19-6-2-1-3-7-19/h1-17H,(H,28,32).
What are the key properties of 4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide?
4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide has a molecular weight of 446.47 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide is sourced from PubChem (CID 3100260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).