methyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate

C19H16N2O5 — CID 46507429

IUPACmethyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate
SMILESCOC(=O)COc1cc(-c2ccc(C)cc2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H16N2O5/c1-12-3-5-13(6-4-12)17-10-18(26-11-19(22)25-2)15-9-14(21(23)24)7-8-16(15)20-17/h3-10H,11H2,1-2H3
InChIKeyTYBMIPBCUNIJMF-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.67
Rot. Bonds5

About methyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate

methyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate (PubChem CID 46507429) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is methyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate
PubChem CID46507429
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Namemethyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate
SMILESCOC(=O)COc1cc(-c2ccc(C)cc2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H16N2O5/c1-12-3-5-13(6-4-12)17-10-18(26-11-19(22)25-2)15-9-14(21(23)24)7-8-16(15)20-17/h3-10H,11H2,1-2H3
InChIKeyTYBMIPBCUNIJMF-UHFFFAOYSA-N
XLogP3.67
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
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

methyl 2-[6-[(4-chlorobenzoyl)amino]-2-(4-methylphenyl)quinolin-4-yl]oxyacetate
CID 53113515
(6-nitro-2-phenylquinolin-4-yl) N,N-diethylcarbamate
CID 21283644
methyl 2-[6-[(3-methoxyphenyl)sulfonylamino]-2-(4-methylphenyl)quinolin-4-yl]oxyacetate
CID 50836547
methyl 2-[2-(4-chlorophenyl)-6-[(2-methoxyacetyl)amino]quinolin-4-yl]oxyacetate
CID 53113644
methyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate
CID 50827642
methyl 2-(2-acetyl-4-nitrophenoxy)acetate
CID 13499189
methyl 2-[2-(4-chlorophenyl)-6-(cyclobutanecarbonylamino)quinolin-4-yl]oxyacetate
CID 53113645
methyl 2-[2-(4-fluorophenyl)-6-[(2-methoxybenzoyl)amino]quinolin-4-yl]oxyacetate
CID 53113586
4-methoxy-2-methyl-6-nitroquinoline
CID 46708178
methyl 2-[6-[(4-chlorophenyl)carbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385061
N-[4-(2-amino-2-oxoethoxy)-2-(4-methylphenyl)quinolin-6-yl]cyclopropanecarboxamide
CID 53113631
4-methoxy-6-nitroquinoline-2-carboxylic acid
CID 676850

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate?
The IUPAC name of methyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate (CID 46507429) is methyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate is COC(=O)COc1cc(-c2ccc(C)cc2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of methyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate?
The InChIKey is TYBMIPBCUNIJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-12-3-5-13(6-4-12)17-10-18(26-11-19(22)25-2)15-9-14(21(23)24)7-8-16(15)20-17/h3-10H,11H2,1-2H3.
What are the key properties of methyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate?
methyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate has a molecular weight of 352.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate is sourced from PubChem (CID 46507429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).