methyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate

C25H21N3O6 — CID 23120363

IUPACmethyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H21N3O6/c1-34-25(31)18-13-12-17(24(30)27-14-6-8-16-7-2-4-10-21(16)27)15-20(18)26-23(29)19-9-3-5-11-22(19)28(32)33/h2-5,7,9-13,15H,6,8,14H2,1H3,(H,26,29)
InChIKeyBFRNTDRYOIQXRS-UHFFFAOYSA-N
MW459.46 g/mol
LogP4.23
Rot. Bonds5

About methyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate

methyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate (PubChem CID 23120363) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is methyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate
PubChem CID23120363
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Namemethyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H21N3O6/c1-34-25(31)18-13-12-17(24(30)27-14-6-8-16-7-2-4-10-21(16)27)15-20(18)26-23(29)19-9-3-5-11-22(19)28(32)33/h2-5,7,9-13,15H,6,8,14H2,1H3,(H,26,29)
InChIKeyBFRNTDRYOIQXRS-UHFFFAOYSA-N
XLogP4.23
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile
CID 23119875
methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654
2-methyl-N-[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 18919724
methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
CID 7748739
2,3-dihydroindol-1-yl-(4-methoxy-3-nitrophenyl)methanone
CID 786941
3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(2-phenylethylamino)phenyl]methanone
CID 2978774
dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 3325308
methyl 2-[[6-(3,4-dihydro-2H-quinoline-1-carbonyl)pyridazin-3-yl]amino]benzoate
CID 109127494
N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide
CID 23119858
2-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoic acid
CID 7209741
methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate
CID 23961339
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide
CID 16835054

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate?
The IUPAC name of methyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate (CID 23120363) is methyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for methyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate?
The canonical SMILES for methyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate is COC(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate?
The InChIKey is BFRNTDRYOIQXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-34-25(31)18-13-12-17(24(30)27-14-6-8-16-7-2-4-10-21(16)27)15-20(18)26-23(29)19-9-3-5-11-22(19)28(32)33/h2-5,7,9-13,15H,6,8,14H2,1H3,(H,26,29).
What are the key properties of methyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate?
methyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate has a molecular weight of 459.46 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 23120363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).