diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate

C17H16ClNO4 — CID 10426976

IUPACdiethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cc2ccccc2nc1Cl)C(=O)OCC
InChIInChI=1S/C17H16ClNO4/c1-3-22-16(20)13(17(21)23-4-2)10-12-9-11-7-5-6-8-14(11)19-15(12)18/h5-10H,3-4H2,1-2H3
InChIKeyMYTXSLXDVBNXFO-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.40
Rot. Bonds5

About diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate

diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate (PubChem CID 10426976) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate
PubChem CID10426976
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Namediethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cc2ccccc2nc1Cl)C(=O)OCC
InChIInChI=1S/C17H16ClNO4/c1-3-22-16(20)13(17(21)23-4-2)10-12-9-11-7-5-6-8-14(11)19-15(12)18/h5-10H,3-4H2,1-2H3
InChIKeyMYTXSLXDVBNXFO-UHFFFAOYSA-N
XLogP3.40
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate 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 diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate (CID 10426976) is diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate is CCOC(=O)C(=Cc1cc2ccccc2nc1Cl)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate?
The InChIKey is MYTXSLXDVBNXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-3-22-16(20)13(17(21)23-4-2)10-12-9-11-7-5-6-8-14(11)19-15(12)18/h5-10H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate?
diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate has a molecular weight of 333.77 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate is sourced from PubChem (CID 10426976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).