ethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate

C25H21N3O5 — CID 67126854

IUPACethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(c2ccc([N+](=O)[O-])cc2)c2ccc3cccnc3c2O)cc1
InChIInChI=1S/C25H21N3O5/c1-2-33-25(30)18-5-10-19(11-6-18)27-22(17-7-12-20(13-8-17)28(31)32)21-14-9-16-4-3-15-26-23(16)24(21)29/h3-15,22,27,29H,2H2,1H3
InChIKeyQLRLSXBUQXPQQE-UHFFFAOYSA-N
MW443.46 g/mol
LogP5.23
Rot. Bonds7

About ethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate

ethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate (PubChem CID 67126854) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is ethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate
PubChem CID67126854
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Nameethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(c2ccc([N+](=O)[O-])cc2)c2ccc3cccnc3c2O)cc1
InChIInChI=1S/C25H21N3O5/c1-2-33-25(30)18-5-10-19(11-6-18)27-22(17-7-12-20(13-8-17)28(31)32)21-14-9-16-4-3-15-26-23(16)24(21)29/h3-15,22,27,29H,2H2,1H3
InChIKeyQLRLSXBUQXPQQE-UHFFFAOYSA-N
XLogP5.23
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.46
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate
CID 23851621
7-[(R)-[(3-hydroxypyridin-1-ium-2-yl)amino]-(4-nitrophenyl)methyl]quinolin-8-ol
CID 7808519
7-[(4-ethoxyanilino)-(4-fluorophenyl)methyl]quinolin-8-ol
CID 19232821
7-[(4-ethoxyanilino)-pyridin-4-ylmethyl]quinolin-8-ol
CID 16644263
2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate
CID 19233065
4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid
CID 127041093
cadmium;bis(7-[(3-nitroanilino)-phenylmethyl]quinolin-8-ol)
CID 10509772
butyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate
CID 19232971
propan-2-yl 4-[[furan-2-yl-(8-hydroxyquinolin-7-yl)methyl]amino]benzoate
CID 19233038
N-[(R)-(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]butanamide
CID 7064514
7-[(R)-[(4-methyl-2-pyridinyl)amino]-(3-nitrophenyl)methyl]quinolin-8-ol
CID 2278455
7-[(S)-(4-ethoxyanilino)-pyridin-2-ylmethyl]quinolin-8-ol
CID 1185890

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate (CID 67126854) is ethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate is CCOC(=O)c1ccc(NC(c2ccc([N+](=O)[O-])cc2)c2ccc3cccnc3c2O)cc1.
What is the InChIKey of ethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate?
The InChIKey is QLRLSXBUQXPQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-2-33-25(30)18-5-10-19(11-6-18)27-22(17-7-12-20(13-8-17)28(31)32)21-14-9-16-4-3-15-26-23(16)24(21)29/h3-15,22,27,29H,2H2,1H3.
What are the key properties of ethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate?
ethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate has a molecular weight of 443.46 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate is sourced from PubChem (CID 67126854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).