6-nitro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid

C22H14N2O5 — CID 71817176

IUPAC6-nitro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H14N2O5/c25-22(26)19-13-21(23-20-11-8-15(24(27)28)12-18(19)20)14-6-9-17(10-7-14)29-16-4-2-1-3-5-16/h1-13H,(H,25,26)
InChIKeyJMFXDVOBISRCKS-UHFFFAOYSA-N
MW386.36 g/mol
LogP5.30
Rot. Bonds5

About 6-nitro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid

6-nitro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid (PubChem CID 71817176) has the molecular formula C22H14N2O5 and a molecular weight of 386.36 g/mol. Its IUPAC name is 6-nitro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-nitro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid
PubChem CID71817176
Molecular FormulaC22H14N2O5
Molecular Weight386.36 g/mol
Exact Mass386.09
IUPAC Name6-nitro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H14N2O5/c25-22(26)19-13-21(23-20-11-8-15(24(27)28)12-18(19)20)14-6-9-17(10-7-14)29-16-4-2-1-3-5-16/h1-13H,(H,25,26)
InChIKeyJMFXDVOBISRCKS-UHFFFAOYSA-N
XLogP5.30
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.36
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-nitro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid 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 6-nitro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-nitro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid (CID 71817176) is 6-nitro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-nitro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-nitro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid is O=C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid?
The InChIKey is JMFXDVOBISRCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O5/c25-22(26)19-13-21(23-20-11-8-15(24(27)28)12-18(19)20)14-6-9-17(10-7-14)29-16-4-2-1-3-5-16/h1-13H,(H,25,26).
What are the key properties of 6-nitro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid?
6-nitro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid has a molecular weight of 386.36 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 71817176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).