ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate

C21H20N2O6 — CID 7893499

IUPACethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(COc2cc([N+](=O)[O-])ccc2OC)nc2ccccc2c1C
InChIInChI=1S/C21H20N2O6/c1-4-28-21(24)20-13(2)15-7-5-6-8-16(15)22-17(20)12-29-19-11-14(23(25)26)9-10-18(19)27-3/h5-11H,4,12H2,1-3H3
InChIKeyLMDZEFFQVYYOMH-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.22
Rot. Bonds7

About ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate

ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate (PubChem CID 7893499) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate
PubChem CID7893499
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Nameethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(COc2cc([N+](=O)[O-])ccc2OC)nc2ccccc2c1C
InChIInChI=1S/C21H20N2O6/c1-4-28-21(24)20-13(2)15-7-5-6-8-16(15)22-17(20)12-29-19-11-14(23(25)26)9-10-18(19)27-3/h5-11H,4,12H2,1-3H3
InChIKeyLMDZEFFQVYYOMH-UHFFFAOYSA-N
XLogP4.22
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate
CID 7894360
ethyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 4803634
[2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144447
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 2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8667374
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30688302
(2-methoxy-5-methylphenyl)methyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501206
(4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate
CID 8824958
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30344284
2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate
CID 164677009
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate (CID 7893499) is ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate is CCOC(=O)c1c(COc2cc([N+](=O)[O-])ccc2OC)nc2ccccc2c1C.
What is the InChIKey of ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate?
The InChIKey is LMDZEFFQVYYOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-4-28-21(24)20-13(2)15-7-5-6-8-16(15)22-17(20)12-29-19-11-14(23(25)26)9-10-18(19)27-3/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate?
ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 7893499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).