1-ethyl-2-phenyl-2H-quinoline-4-carboxylic acid;2-methyl-5-nitro-1H-imidazole

C22H22N4O4 — CID 70170470

IUPAC1-ethyl-2-phenyl-2H-quinoline-4-carboxylic acid;2-methyl-5-nitro-1H-imidazole
SMILESCCN1c2ccccc2C(C(=O)O)=CC1c1ccccc1.Cc1ncc([N+](=O)[O-])[nH]1
InChIInChI=1S/C18H17NO2.C4H5N3O2/c1-2-19-16-11-7-6-10-14(16)15(18(20)21)12-17(19)13-8-4-3-5-9-13;1-3-5-2-4(6-3)7(8)9/h3-12,17H,2H2,1H3,(H,20,21);2H,1H3,(H,5,6)
InChIKeyUUGUCWSMJZNJBH-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.36
Rot. Bonds4

About 1-ethyl-2-phenyl-2H-quinoline-4-carboxylic acid;2-methyl-5-nitro-1H-imidazole

1-ethyl-2-phenyl-2H-quinoline-4-carboxylic acid;2-methyl-5-nitro-1H-imidazole (PubChem CID 70170470) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-ethyl-2-phenyl-2H-quinoline-4-carboxylic acid;2-methyl-5-nitro-1H-imidazole.

Molecular Properties

Compound Name1-ethyl-2-phenyl-2H-quinoline-4-carboxylic acid;2-methyl-5-nitro-1H-imidazole
PubChem CID70170470
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name1-ethyl-2-phenyl-2H-quinoline-4-carboxylic acid;2-methyl-5-nitro-1H-imidazole
SMILESCCN1c2ccccc2C(C(=O)O)=CC1c1ccccc1.Cc1ncc([N+](=O)[O-])[nH]1
InChIInChI=1S/C18H17NO2.C4H5N3O2/c1-2-19-16-11-7-6-10-14(16)15(18(20)21)12-17(19)13-8-4-3-5-9-13;1-3-5-2-4(6-3)7(8)9/h3-12,17H,2H2,1H3,(H,20,21);2H,1H3,(H,5,6)
InChIKeyUUGUCWSMJZNJBH-UHFFFAOYSA-N
XLogP4.36
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.36
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-phenyl-2H-quinoline-4-carboxylic acid;2-methyl-5-nitro-1H-imidazole?
The IUPAC name of 1-ethyl-2-phenyl-2H-quinoline-4-carboxylic acid;2-methyl-5-nitro-1H-imidazole (CID 70170470) is 1-ethyl-2-phenyl-2H-quinoline-4-carboxylic acid;2-methyl-5-nitro-1H-imidazole.
What is the SMILES notation for 1-ethyl-2-phenyl-2H-quinoline-4-carboxylic acid;2-methyl-5-nitro-1H-imidazole?
The canonical SMILES for 1-ethyl-2-phenyl-2H-quinoline-4-carboxylic acid;2-methyl-5-nitro-1H-imidazole is CCN1c2ccccc2C(C(=O)O)=CC1c1ccccc1.Cc1ncc([N+](=O)[O-])[nH]1.
What is the InChIKey of 1-ethyl-2-phenyl-2H-quinoline-4-carboxylic acid;2-methyl-5-nitro-1H-imidazole?
The InChIKey is UUGUCWSMJZNJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2.C4H5N3O2/c1-2-19-16-11-7-6-10-14(16)15(18(20)21)12-17(19)13-8-4-3-5-9-13;1-3-5-2-4(6-3)7(8)9/h3-12,17H,2H2,1H3,(H,20,21);2H,1H3,(H,5,6).
What are the key properties of 1-ethyl-2-phenyl-2H-quinoline-4-carboxylic acid;2-methyl-5-nitro-1H-imidazole?
1-ethyl-2-phenyl-2H-quinoline-4-carboxylic acid;2-methyl-5-nitro-1H-imidazole has a molecular weight of 406.44 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-phenyl-2H-quinoline-4-carboxylic acid;2-methyl-5-nitro-1H-imidazole is sourced from PubChem (CID 70170470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).