methyl 3-methoxy-4-[(2-methyl-7-nitro-4-oxoquinolin-1-yl)methyl]benzoate

C20H18N2O6 — CID 10500088

IUPACmethyl 3-methoxy-4-[(2-methyl-7-nitro-4-oxoquinolin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(C)cc(=O)c3ccc([N+](=O)[O-])cc32)c(OC)c1
InChIInChI=1S/C20H18N2O6/c1-12-8-18(23)16-7-6-15(22(25)26)10-17(16)21(12)11-14-5-4-13(20(24)28-3)9-19(14)27-2/h4-10H,11H2,1-3H3
InChIKeyQNJGPWOHKQXYOR-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.06
Rot. Bonds5

About methyl 3-methoxy-4-[(2-methyl-7-nitro-4-oxoquinolin-1-yl)methyl]benzoate

methyl 3-methoxy-4-[(2-methyl-7-nitro-4-oxoquinolin-1-yl)methyl]benzoate (PubChem CID 10500088) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl 3-methoxy-4-[(2-methyl-7-nitro-4-oxoquinolin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[(2-methyl-7-nitro-4-oxoquinolin-1-yl)methyl]benzoate
PubChem CID10500088
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Namemethyl 3-methoxy-4-[(2-methyl-7-nitro-4-oxoquinolin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(C)cc(=O)c3ccc([N+](=O)[O-])cc32)c(OC)c1
InChIInChI=1S/C20H18N2O6/c1-12-8-18(23)16-7-6-15(22(25)26)10-17(16)21(12)11-14-5-4-13(20(24)28-3)9-19(14)27-2/h4-10H,11H2,1-3H3
InChIKeyQNJGPWOHKQXYOR-UHFFFAOYSA-N
XLogP3.06
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[(2-methyl-7-nitro-4-oxoquinolin-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-methoxy-4-[(2-methyl-7-nitro-4-oxoquinolin-1-yl)methyl]benzoate (CID 10500088) is methyl 3-methoxy-4-[(2-methyl-7-nitro-4-oxoquinolin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[(2-methyl-7-nitro-4-oxoquinolin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[(2-methyl-7-nitro-4-oxoquinolin-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2c(C)cc(=O)c3ccc([N+](=O)[O-])cc32)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-[(2-methyl-7-nitro-4-oxoquinolin-1-yl)methyl]benzoate?
The InChIKey is QNJGPWOHKQXYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-12-8-18(23)16-7-6-15(22(25)26)10-17(16)21(12)11-14-5-4-13(20(24)28-3)9-19(14)27-2/h4-10H,11H2,1-3H3.
What are the key properties of methyl 3-methoxy-4-[(2-methyl-7-nitro-4-oxoquinolin-1-yl)methyl]benzoate?
methyl 3-methoxy-4-[(2-methyl-7-nitro-4-oxoquinolin-1-yl)methyl]benzoate has a molecular weight of 382.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[(2-methyl-7-nitro-4-oxoquinolin-1-yl)methyl]benzoate is sourced from PubChem (CID 10500088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).