N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide

C28H20N6O10 — CID 3882039

IUPACN-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide
SMILESCc1cc(-c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c(C)c2)ccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C28H20N6O10/c1-15-7-17(3-5-25(15)29-27(35)19-9-21(31(37)38)13-22(10-19)32(39)40)18-4-6-26(16(2)8-18)30-28(36)20-11-23(33(41)42)14-24(12-20)34(43)44/h3-14H,1-2H3,(H,29,35)(H,30,36)
InChIKeyAJJPENRHJFFDGY-UHFFFAOYSA-N
MW600.50 g/mol
LogP6.11
Rot. Bonds9

About N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide

N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide (PubChem CID 3882039) has the molecular formula C28H20N6O10 and a molecular weight of 600.50 g/mol. Its IUPAC name is N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide
PubChem CID3882039
Molecular FormulaC28H20N6O10
Molecular Weight600.50 g/mol
Exact Mass600.12
IUPAC NameN-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide
SMILESCc1cc(-c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c(C)c2)ccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C28H20N6O10/c1-15-7-17(3-5-25(15)29-27(35)19-9-21(31(37)38)13-22(10-19)32(39)40)18-4-6-26(16(2)8-18)30-28(36)20-11-23(33(41)42)14-24(12-20)34(43)44/h3-14H,1-2H3,(H,29,35)(H,30,36)
InChIKeyAJJPENRHJFFDGY-UHFFFAOYSA-N
XLogP6.11
TPSA230.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.50
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 869200
N-[4-[4-[(3,5-dimethylbenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dimethylbenzamide
CID 3343453
N-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide
CID 5120754
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 3379154
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide
CID 5181913
3-chloro-4-methyl-N-(2-methyl-4-nitrophenyl)benzamide
CID 2913893
N-(4-benzamido-3-methylphenyl)-3-nitrobenzamide
CID 3697987
3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide
CID 9095279
N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide
CID 19174941
N-[2-methyl-4-[3-methyl-4-[(4-methylsulfanylbenzoyl)amino]phenyl]phenyl]-4-methylsulfanylbenzamide
CID 43980967

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide (CID 3882039) is N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide is Cc1cc(-c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c(C)c2)ccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide?
The InChIKey is AJJPENRHJFFDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O10/c1-15-7-17(3-5-25(15)29-27(35)19-9-21(31(37)38)13-22(10-19)32(39)40)18-4-6-26(16(2)8-18)30-28(36)20-11-23(33(41)42)14-24(12-20)34(43)44/h3-14H,1-2H3,(H,29,35)(H,30,36).
What are the key properties of N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide?
N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide has a molecular weight of 600.50 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 3882039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).