[2-(4-nitrophenyl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate

C24H16N2O5 — CID 1336804

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16N2O5/c27-23(17-10-12-18(13-11-17)26(29)30)15-31-24(28)20-14-22(16-6-2-1-3-7-16)25-21-9-5-4-8-19(20)21/h1-14H,15H2
InChIKeyJVASCLBAPRLATK-UHFFFAOYSA-N
MW412.40 g/mol
LogP4.85
Rot. Bonds6

About [2-(4-nitrophenyl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate (PubChem CID 1336804) has the molecular formula C24H16N2O5 and a molecular weight of 412.40 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
PubChem CID1336804
Molecular FormulaC24H16N2O5
Molecular Weight412.40 g/mol
Exact Mass412.11
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16N2O5/c27-23(17-10-12-18(13-11-17)26(29)30)15-31-24(28)20-14-22(16-6-2-1-3-7-16)25-21-9-5-4-8-19(20)21/h1-14H,15H2
InChIKeyJVASCLBAPRLATK-UHFFFAOYSA-N
XLogP4.85
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 54.85
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'}

Analyze [2-(4-nitrophenyl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate (CID 1336804) is [2-(4-nitrophenyl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
The InChIKey is JVASCLBAPRLATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O5/c27-23(17-10-12-18(13-11-17)26(29)30)15-31-24(28)20-14-22(16-6-2-1-3-7-16)25-21-9-5-4-8-19(20)21/h1-14H,15H2.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 4.85, 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] 2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 1336804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).