[2-(4-nitrophenyl)-2-oxoethyl] 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate

C27H22N2O5 — CID 2063972

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2nc3ccc(C)cc3c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2C)cc1
InChIInChI=1S/C27H22N2O5/c1-16-4-7-20(8-5-16)26-18(3)25(22-14-17(2)6-13-23(22)28-26)27(31)34-15-24(30)19-9-11-21(12-10-19)29(32)33/h4-14H,15H2,1-3H3
InChIKeySTYZFNWJRHSQDL-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.77
Rot. Bonds6

About [2-(4-nitrophenyl)-2-oxoethyl] 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate (PubChem CID 2063972) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
PubChem CID2063972
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2nc3ccc(C)cc3c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2C)cc1
InChIInChI=1S/C27H22N2O5/c1-16-4-7-20(8-5-16)26-18(3)25(22-14-17(2)6-13-23(22)28-26)27(31)34-15-24(30)19-9-11-21(12-10-19)29(32)33/h4-14H,15H2,1-3H3
InChIKeySTYZFNWJRHSQDL-UHFFFAOYSA-N
XLogP5.77
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.77
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate (CID 2063972) is [2-(4-nitrophenyl)-2-oxoethyl] 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate is Cc1ccc(-c2nc3ccc(C)cc3c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2C)cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate?
The InChIKey is STYZFNWJRHSQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5/c1-16-4-7-20(8-5-16)26-18(3)25(22-14-17(2)6-13-23(22)28-26)27(31)34-15-24(30)19-9-11-21(12-10-19)29(32)33/h4-14H,15H2,1-3H3.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate has a molecular weight of 454.48 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2063972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).