ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate

C20H18N2O5 — CID 7894360

IUPACethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(COc2ccccc2[N+](=O)[O-])nc2ccccc2c1C
InChIInChI=1S/C20H18N2O5/c1-3-26-20(23)19-13(2)14-8-4-5-9-15(14)21-16(19)12-27-18-11-7-6-10-17(18)22(24)25/h4-11H,3,12H2,1-2H3
InChIKeyNQTLMBKIPLXUSM-UHFFFAOYSA-N
MW366.37 g/mol
LogP4.21
Rot. Bonds6

About ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate

ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate (PubChem CID 7894360) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate
PubChem CID7894360
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Nameethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(COc2ccccc2[N+](=O)[O-])nc2ccccc2c1C
InChIInChI=1S/C20H18N2O5/c1-3-26-20(23)19-13(2)14-8-4-5-9-15(14)21-16(19)12-27-18-11-7-6-10-17(18)22(24)25/h4-11H,3,12H2,1-2H3
InChIKeyNQTLMBKIPLXUSM-UHFFFAOYSA-N
XLogP4.21
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.21
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'}

Analyze ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate
CID 7893499
ethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate
CID 9364415
ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate
CID 55590399
ethyl 4-methyl-2-[(1-oxoisoquinolin-2-yl)methyl]quinoline-3-carboxylate
CID 9354471
ethyl 4-methyl-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]oxymethyl]quinoline-3-carboxylate
CID 8020793
ethyl 2-[[2-(2-fluorophenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8661348
ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 4853451
ethyl 4-methyl-2-[[2-(6-methyl-3-pyridinyl)acetyl]oxymethyl]quinoline-3-carboxylate
CID 55994724
(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl 3-methyl-1,2-oxazole-5-carboxylate
CID 38080268
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423
ethyl 2-[[2-(4-acetamidophenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8611562
ethyl 4-methyl-2-[[(Z)-(2-methylphenyl)methylideneamino]oxymethyl]quinoline-3-carboxylate
CID 7670532

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate (CID 7894360) is ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate is CCOC(=O)c1c(COc2ccccc2[N+](=O)[O-])nc2ccccc2c1C.
What is the InChIKey of ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate?
The InChIKey is NQTLMBKIPLXUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-3-26-20(23)19-13(2)14-8-4-5-9-15(14)21-16(19)12-27-18-11-7-6-10-17(18)22(24)25/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate?
ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate is sourced from PubChem (CID 7894360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).