(4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone

C29H21N5O6 — CID 5241316

IUPAC(4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone
SMILESCOc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)n3cnc(-c4ccccc4)c3-c3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C29H21N5O6/c1-40-23-14-12-22(13-15-23)31-27-24(33(36)37)16-21(17-25(27)34(38)39)29(35)32-18-30-26(19-8-4-2-5-9-19)28(32)20-10-6-3-7-11-20/h2-18,31H,1H3
InChIKeyIAEDXQKUXPSRMU-UHFFFAOYSA-N
MW535.52 g/mol
LogP6.47
Rot. Bonds8

About (4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone

(4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone (PubChem CID 5241316) has the molecular formula C29H21N5O6 and a molecular weight of 535.52 g/mol. Its IUPAC name is (4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone.

Molecular Properties

Compound Name(4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone
PubChem CID5241316
Molecular FormulaC29H21N5O6
Molecular Weight535.52 g/mol
Exact Mass535.15
IUPAC Name(4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone
SMILESCOc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)n3cnc(-c4ccccc4)c3-c3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C29H21N5O6/c1-40-23-14-12-22(13-15-23)31-27-24(33(36)37)16-21(17-25(27)34(38)39)29(35)32-18-30-26(19-8-4-2-5-9-19)28(32)20-10-6-3-7-11-20/h2-18,31H,1H3
InChIKeyIAEDXQKUXPSRMU-UHFFFAOYSA-N
XLogP6.47
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride
CID 132593901
4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
CID 5241323
benzimidazol-1-yl-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone
CID 5209185
4-(4-methoxyphenyl)-2-nitro-N-phenylaniline
CID 54070021
methyl 4-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593750
4-anilino-3,5-dinitrobenzohydrazide
CID 132593734
4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide
CID 56524164
(4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone
CID 133408833
[4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate
CID 88521091
ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate
CID 171069091
4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 10597335
4-(4-iodoanilino)-3,5-dinitrobenzoic acid
CID 23797171

Frequently Asked Questions

What is the IUPAC name of (4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone?
The IUPAC name of (4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone (CID 5241316) is (4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone.
What is the SMILES notation for (4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone?
The canonical SMILES for (4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone is COc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)n3cnc(-c4ccccc4)c3-c3ccccc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone?
The InChIKey is IAEDXQKUXPSRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O6/c1-40-23-14-12-22(13-15-23)31-27-24(33(36)37)16-21(17-25(27)34(38)39)29(35)32-18-30-26(19-8-4-2-5-9-19)28(32)20-10-6-3-7-11-20/h2-18,31H,1H3.
What are the key properties of (4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone?
(4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone has a molecular weight of 535.52 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone is sourced from PubChem (CID 5241316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).