[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate

C21H18N2O5 — CID 1336825

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate
SMILESCc1ccc2nc(C)cc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2c1
InChIInChI=1S/C21H18N2O5/c1-12-4-7-18-16(8-12)17(9-14(3)22-18)21(25)28-11-20(24)15-6-5-13(2)19(10-15)23(26)27/h4-10H,11H2,1-3H3
InChIKeyVMBSYDNCXMJHDL-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.11
Rot. Bonds5

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate (PubChem CID 1336825) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate
PubChem CID1336825
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate
SMILESCc1ccc2nc(C)cc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2c1
InChIInChI=1S/C21H18N2O5/c1-12-4-7-18-16(8-12)17(9-14(3)22-18)21(25)28-11-20(24)15-6-5-13(2)19(10-15)23(26)27/h4-10H,11H2,1-3H3
InChIKeyVMBSYDNCXMJHDL-UHFFFAOYSA-N
XLogP4.11
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.11
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

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate
CID 1336836
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1336635
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
CID 1422767
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 3808658
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3322640
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663226
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212505
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228497
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629700
[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 4681017

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate (CID 1336825) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate is Cc1ccc2nc(C)cc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2c1.
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate?
The InChIKey is VMBSYDNCXMJHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-12-4-7-18-16(8-12)17(9-14(3)22-18)21(25)28-11-20(24)15-6-5-13(2)19(10-15)23(26)27/h4-10H,11H2,1-3H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate is sourced from PubChem (CID 1336825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).