N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide

C23H18N4O6 — CID 4263292

IUPACN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide
SMILESCc1cc2nc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c4)cc3)oc2cc1C
InChIInChI=1S/C23H18N4O6/c1-12-8-18-21(9-13(12)2)33-23(25-18)15-4-6-17(7-5-15)24-22(28)16-10-19(26(29)30)14(3)20(11-16)27(31)32/h4-11H,1-3H3,(H,24,28)
InChIKeyVCKDLZKNWYTMFF-UHFFFAOYSA-N
MW446.42 g/mol
LogP5.49
Rot. Bonds5

About N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide

N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide (PubChem CID 4263292) has the molecular formula C23H18N4O6 and a molecular weight of 446.42 g/mol. Its IUPAC name is N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide
PubChem CID4263292
Molecular FormulaC23H18N4O6
Molecular Weight446.42 g/mol
Exact Mass446.12
IUPAC NameN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide
SMILESCc1cc2nc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c4)cc3)oc2cc1C
InChIInChI=1S/C23H18N4O6/c1-12-8-18-21(9-13(12)2)33-23(25-18)15-4-6-17(7-5-15)24-22(28)16-10-19(26(29)30)14(3)20(11-16)27(31)32/h4-11H,1-3H3,(H,24,28)
InChIKeyVCKDLZKNWYTMFF-UHFFFAOYSA-N
XLogP5.49
TPSA141.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 55.49
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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Related Compounds

2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 2281911
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxy-3-nitrobenzamide
CID 3321295
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1101614
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 1364476
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
CID 921718
4-nitro-N-[4-(5-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3331764
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 2945169
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779097
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide
CID 954530
4-methyl-3-nitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1324396
N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-(trifluoromethyl)benzamide
CID 166495106

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide (CID 4263292) is N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide is Cc1cc2nc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c4)cc3)oc2cc1C.
What is the InChIKey of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide?
The InChIKey is VCKDLZKNWYTMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O6/c1-12-8-18-21(9-13(12)2)33-23(25-18)15-4-6-17(7-5-15)24-22(28)16-10-19(26(29)30)14(3)20(11-16)27(31)32/h4-11H,1-3H3,(H,24,28).
What are the key properties of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide?
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide has a molecular weight of 446.42 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 4263292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).