methyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate

C20H18N2O6 — CID 142731603

IUPACmethyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c([N+](=O)[O-])cccc2n(CCc2ccc(OC)cc2)c1=O
InChIInChI=1S/C20H18N2O6/c1-27-14-8-6-13(7-9-14)10-11-21-17-4-3-5-18(22(25)26)15(17)12-16(19(21)23)20(24)28-2/h3-9,12H,10-11H2,1-2H3
InChIKeySTHINJJHYUYIIW-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.95
Rot. Bonds6

About methyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate

methyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate (PubChem CID 142731603) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate
PubChem CID142731603
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Namemethyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c([N+](=O)[O-])cccc2n(CCc2ccc(OC)cc2)c1=O
InChIInChI=1S/C20H18N2O6/c1-27-14-8-6-13(7-9-14)10-11-21-17-4-3-5-18(22(25)26)15(17)12-16(19(21)23)20(24)28-2/h3-9,12H,10-11H2,1-2H3
InChIKeySTHINJJHYUYIIW-UHFFFAOYSA-N
XLogP2.95
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.95
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

methyl 5-nitro-2-oxo-1-[(4-propan-2-ylphenyl)methyl]quinoline-3-carboxylate
CID 134144805
methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate
CID 71972031
methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate
CID 174441436
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 2500657
methyl 6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 5104290
[3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] 2-nitrobenzoate
CID 1223277
5-[(4-methoxyphenyl)methyl]-9-nitroimidazo[1,5-a]quinoxalin-4-one
CID 11221830
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 743835
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[(2-nitrophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101862
methyl 3-methyl-5-nitroisoquinoline-1-carboxylate
CID 82572089
methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate
CID 27817613

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate (CID 142731603) is methyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate is COC(=O)c1cc2c([N+](=O)[O-])cccc2n(CCc2ccc(OC)cc2)c1=O.
What is the InChIKey of methyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate?
The InChIKey is STHINJJHYUYIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-27-14-8-6-13(7-9-14)10-11-21-17-4-3-5-18(22(25)26)15(17)12-16(19(21)23)20(24)28-2/h3-9,12H,10-11H2,1-2H3.
What are the key properties of methyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate?
methyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate has a molecular weight of 382.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 142731603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).