[2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone

C19H17N3O6 — CID 69039473

IUPAC[2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cnc(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc(OC)c1OC
InChIInChI=1S/C19H17N3O6/c1-26-15-8-12(9-16(27-2)18(15)28-3)17(23)14-10-20-19(21-14)11-4-6-13(7-5-11)22(24)25/h4-10H,1-3H3,(H,20,21)
InChIKeyBRCXZNZGONIPJJ-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.24
Rot. Bonds7

About [2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone

[2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 69039473) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID69039473
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name[2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cnc(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc(OC)c1OC
InChIInChI=1S/C19H17N3O6/c1-26-15-8-12(9-16(27-2)18(15)28-3)17(23)14-10-20-19(21-14)11-4-6-13(7-5-11)22(24)25/h4-10H,1-3H3,(H,20,21)
InChIKeyBRCXZNZGONIPJJ-UHFFFAOYSA-N
XLogP3.24
TPSA116.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.24
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-pyrimidin-4-yl-1H-imidazol-5-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 69038939
[2-(1H-indol-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 53379371
[2-(1-benzofuran-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 66561353
[2-(2-deuterio-1H-indol-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 175964433
methyl 4-[5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]benzoate
CID 142749790
[2-(4-deuterio-1H-indol-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 176847170
[2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 69036199
3,4,5-trimethoxy-N'-(4-nitrophenyl)benzohydrazide
CID 3705652
(E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53329968
2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 62250258
[2-(4-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 141409878
5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole
CID 90705993

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 69039473) is [2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cnc(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc(OC)c1OC.
What is the InChIKey of [2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is BRCXZNZGONIPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-26-15-8-12(9-16(27-2)18(15)28-3)17(23)14-10-20-19(21-14)11-4-6-13(7-5-11)22(24)25/h4-10H,1-3H3,(H,20,21).
What are the key properties of [2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
[2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 383.36 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 69039473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).