ethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H23NO3 — CID 10668505

IUPACethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC2=C(C(=O)CCC2)C1C#Cc1ccccc1
InChIInChI=1S/C26H23NO3/c1-2-30-26(29)24-20(17-16-18-10-5-3-6-11-18)23-21(14-9-15-22(23)28)27-25(24)19-12-7-4-8-13-19/h3-8,10-13,20,27H,2,9,14-15H2,1H3
InChIKeyBZPRMLITCVRRND-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.24
Rot. Bonds3

About ethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 10668505) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is ethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID10668505
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Nameethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC2=C(C(=O)CCC2)C1C#Cc1ccccc1
InChIInChI=1S/C26H23NO3/c1-2-30-26(29)24-20(17-16-18-10-5-3-6-11-18)23-21(14-9-15-22(23)28)27-25(24)19-12-7-4-8-13-19/h3-8,10-13,20,27H,2,9,14-15H2,1H3
InChIKeyBZPRMLITCVRRND-UHFFFAOYSA-N
XLogP4.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-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 ethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 10668505) is ethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC2=C(C(=O)CCC2)C1C#Cc1ccccc1.
What is the InChIKey of ethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is BZPRMLITCVRRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c1-2-30-26(29)24-20(17-16-18-10-5-3-6-11-18)23-21(14-9-15-22(23)28)27-25(24)19-12-7-4-8-13-19/h3-8,10-13,20,27H,2,9,14-15H2,1H3.
What are the key properties of ethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 10668505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).