methyl 4-(4-phenyl-3,4-dihydroisoquinolin-1-yl)benzoate

C23H19NO2 — CID 138974983

IUPACmethyl 4-(4-phenyl-3,4-dihydroisoquinolin-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2=NCC(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C23H19NO2/c1-26-23(25)18-13-11-17(12-14-18)22-20-10-6-5-9-19(20)21(15-24-22)16-7-3-2-4-8-16/h2-14,21H,15H2,1H3
InChIKeyZCHGANQXSRTSLT-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.46
Rot. Bonds3

About methyl 4-(4-phenyl-3,4-dihydroisoquinolin-1-yl)benzoate

methyl 4-(4-phenyl-3,4-dihydroisoquinolin-1-yl)benzoate (PubChem CID 138974983) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 4-(4-phenyl-3,4-dihydroisoquinolin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-phenyl-3,4-dihydroisoquinolin-1-yl)benzoate
PubChem CID138974983
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Namemethyl 4-(4-phenyl-3,4-dihydroisoquinolin-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2=NCC(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C23H19NO2/c1-26-23(25)18-13-11-17(12-14-18)22-20-10-6-5-9-19(20)21(15-24-22)16-7-3-2-4-8-16/h2-14,21H,15H2,1H3
InChIKeyZCHGANQXSRTSLT-UHFFFAOYSA-N
XLogP4.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-(4-phenyl-3,4-dihydroisoquinolin-1-yl)benzoate 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 methyl 4-(4-phenyl-3,4-dihydroisoquinolin-1-yl)benzoate?
The IUPAC name of methyl 4-(4-phenyl-3,4-dihydroisoquinolin-1-yl)benzoate (CID 138974983) is methyl 4-(4-phenyl-3,4-dihydroisoquinolin-1-yl)benzoate.
What is the SMILES notation for methyl 4-(4-phenyl-3,4-dihydroisoquinolin-1-yl)benzoate?
The canonical SMILES for methyl 4-(4-phenyl-3,4-dihydroisoquinolin-1-yl)benzoate is COC(=O)c1ccc(C2=NCC(c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of methyl 4-(4-phenyl-3,4-dihydroisoquinolin-1-yl)benzoate?
The InChIKey is ZCHGANQXSRTSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2/c1-26-23(25)18-13-11-17(12-14-18)22-20-10-6-5-9-19(20)21(15-24-22)16-7-3-2-4-8-16/h2-14,21H,15H2,1H3.
What are the key properties of methyl 4-(4-phenyl-3,4-dihydroisoquinolin-1-yl)benzoate?
methyl 4-(4-phenyl-3,4-dihydroisoquinolin-1-yl)benzoate has a molecular weight of 341.41 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-phenyl-3,4-dihydroisoquinolin-1-yl)benzoate is sourced from PubChem (CID 138974983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).