methyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate

C23H21NO2 — CID 101387373

IUPACmethyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1nc(-c2ccccc2)cc2c1CCCC2
InChIInChI=1S/C23H21NO2/c1-26-23(25)20-14-8-7-13-19(20)22-18-12-6-5-11-17(18)15-21(24-22)16-9-3-2-4-10-16/h2-4,7-10,13-15H,5-6,11-12H2,1H3
InChIKeyHTZFPKFZILGCOL-UHFFFAOYSA-N
MW343.43 g/mol
LogP5.08
Rot. Bonds3

About methyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate

methyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate (PubChem CID 101387373) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is methyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate
PubChem CID101387373
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Namemethyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1nc(-c2ccccc2)cc2c1CCCC2
InChIInChI=1S/C23H21NO2/c1-26-23(25)20-14-8-7-13-19(20)22-18-12-6-5-11-17(18)15-21(24-22)16-9-3-2-4-10-16/h2-4,7-10,13-15H,5-6,11-12H2,1H3
InChIKeyHTZFPKFZILGCOL-UHFFFAOYSA-N
XLogP5.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)phenyl]acetamide
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2-[3-(2-methoxycarbonylphenyl)phenyl]acetic acid
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methyl 2-(3-nitrophenyl)benzoate
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methyl 2-(3-fluoro-4-methylphenyl)benzoate
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bis(2-methoxycarbonylphenyl) naphthalene-2,7-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate?
The IUPAC name of methyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate (CID 101387373) is methyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate.
What is the SMILES notation for methyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate?
The canonical SMILES for methyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate is COC(=O)c1ccccc1-c1nc(-c2ccccc2)cc2c1CCCC2.
What is the InChIKey of methyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate?
The InChIKey is HTZFPKFZILGCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2/c1-26-23(25)20-14-8-7-13-19(20)22-18-12-6-5-11-17(18)15-21(24-22)16-9-3-2-4-10-16/h2-4,7-10,13-15H,5-6,11-12H2,1H3.
What are the key properties of methyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate?
methyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate has a molecular weight of 343.43 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate is sourced from PubChem (CID 101387373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).