7-[2-(3-chloro-4-methoxyphenyl)ethylamino]quinoline-5,8-dione

C18H15ClN2O3 — CID 57329447

IUPAC7-[2-(3-chloro-4-methoxyphenyl)ethylamino]quinoline-5,8-dione
SMILESCOc1ccc(CCNC2=CC(=O)c3cccnc3C2=O)cc1Cl
InChIInChI=1S/C18H15ClN2O3/c1-24-16-5-4-11(9-13(16)19)6-8-20-14-10-15(22)12-3-2-7-21-17(12)18(14)23/h2-5,7,9-10,20H,6,8H2,1H3
InChIKeyRRKQWSWKLUVRBK-UHFFFAOYSA-N
MW342.78 g/mol
LogP2.84
Rot. Bonds5

About 7-[2-(3-chloro-4-methoxyphenyl)ethylamino]quinoline-5,8-dione

7-[2-(3-chloro-4-methoxyphenyl)ethylamino]quinoline-5,8-dione (PubChem CID 57329447) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 7-[2-(3-chloro-4-methoxyphenyl)ethylamino]quinoline-5,8-dione.

Molecular Properties

Compound Name7-[2-(3-chloro-4-methoxyphenyl)ethylamino]quinoline-5,8-dione
PubChem CID57329447
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name7-[2-(3-chloro-4-methoxyphenyl)ethylamino]quinoline-5,8-dione
SMILESCOc1ccc(CCNC2=CC(=O)c3cccnc3C2=O)cc1Cl
InChIInChI=1S/C18H15ClN2O3/c1-24-16-5-4-11(9-13(16)19)6-8-20-14-10-15(22)12-3-2-7-21-17(12)18(14)23/h2-5,7,9-10,20H,6,8H2,1H3
InChIKeyRRKQWSWKLUVRBK-UHFFFAOYSA-N
XLogP2.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 7-[2-(3-chloro-4-methoxyphenyl)ethylamino]quinoline-5,8-dione 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 7-[2-(3-chloro-4-methoxyphenyl)ethylamino]quinoline-5,8-dione?
The IUPAC name of 7-[2-(3-chloro-4-methoxyphenyl)ethylamino]quinoline-5,8-dione (CID 57329447) is 7-[2-(3-chloro-4-methoxyphenyl)ethylamino]quinoline-5,8-dione.
What is the SMILES notation for 7-[2-(3-chloro-4-methoxyphenyl)ethylamino]quinoline-5,8-dione?
The canonical SMILES for 7-[2-(3-chloro-4-methoxyphenyl)ethylamino]quinoline-5,8-dione is COc1ccc(CCNC2=CC(=O)c3cccnc3C2=O)cc1Cl.
What is the InChIKey of 7-[2-(3-chloro-4-methoxyphenyl)ethylamino]quinoline-5,8-dione?
The InChIKey is RRKQWSWKLUVRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-24-16-5-4-11(9-13(16)19)6-8-20-14-10-15(22)12-3-2-7-21-17(12)18(14)23/h2-5,7,9-10,20H,6,8H2,1H3.
What are the key properties of 7-[2-(3-chloro-4-methoxyphenyl)ethylamino]quinoline-5,8-dione?
7-[2-(3-chloro-4-methoxyphenyl)ethylamino]quinoline-5,8-dione has a molecular weight of 342.78 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-chloro-4-methoxyphenyl)ethylamino]quinoline-5,8-dione is sourced from PubChem (CID 57329447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).