methyl 2-(1-phenylisoquinolin-4-yl)benzoate

C23H17NO2 — CID 147957016

IUPACmethyl 2-(1-phenylisoquinolin-4-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1cnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C23H17NO2/c1-26-23(25)20-14-8-6-12-18(20)21-15-24-22(16-9-3-2-4-10-16)19-13-7-5-11-17(19)21/h2-15H,1H3
InChIKeyIOSQZXHKULTZCG-UHFFFAOYSA-N
MW339.39 g/mol
LogP5.36
Rot. Bonds3

About methyl 2-(1-phenylisoquinolin-4-yl)benzoate

methyl 2-(1-phenylisoquinolin-4-yl)benzoate (PubChem CID 147957016) has the molecular formula C23H17NO2 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 2-(1-phenylisoquinolin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1-phenylisoquinolin-4-yl)benzoate
PubChem CID147957016
Molecular FormulaC23H17NO2
Molecular Weight339.39 g/mol
Exact Mass339.13
IUPAC Namemethyl 2-(1-phenylisoquinolin-4-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1cnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C23H17NO2/c1-26-23(25)20-14-8-6-12-18(20)21-15-24-22(16-9-3-2-4-10-16)19-13-7-5-11-17(19)21/h2-15H,1H3
InChIKeyIOSQZXHKULTZCG-UHFFFAOYSA-N
XLogP5.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.39
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-triphenylen-2-ylbenzoate
CID 142724319
2-[3-(2-methoxycarbonylphenyl)phenyl]acetic acid
CID 70011966
methyl 2-amino-4-phenylpyrimidine-5-carboxylate
CID 15398885
[3,5-bis[(1-phenylisoquinoline-4-carbonyl)oxy]phenyl] 1-phenylisoquinoline-4-carboxylate
CID 126638837
methyl 2-(4-phenyl-1,3-thiazol-2-yl)benzoate
CID 142384414
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
dimethyl 1-phenylisoquinoline-3,4-dicarboxylate
CID 11858745
methyl 2-[3-(2-phenylpropan-2-yl)phenyl]benzoate
CID 91807983
methyl 3-phenylquinoline-5-carboxylate
CID 15789216
methyl 2-(3-phenyl-1,2-oxazol-5-yl)benzoate
CID 12789637

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-phenylisoquinolin-4-yl)benzoate?
The IUPAC name of methyl 2-(1-phenylisoquinolin-4-yl)benzoate (CID 147957016) is methyl 2-(1-phenylisoquinolin-4-yl)benzoate.
What is the SMILES notation for methyl 2-(1-phenylisoquinolin-4-yl)benzoate?
The canonical SMILES for methyl 2-(1-phenylisoquinolin-4-yl)benzoate is COC(=O)c1ccccc1-c1cnc(-c2ccccc2)c2ccccc12.
What is the InChIKey of methyl 2-(1-phenylisoquinolin-4-yl)benzoate?
The InChIKey is IOSQZXHKULTZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO2/c1-26-23(25)20-14-8-6-12-18(20)21-15-24-22(16-9-3-2-4-10-16)19-13-7-5-11-17(19)21/h2-15H,1H3.
What are the key properties of methyl 2-(1-phenylisoquinolin-4-yl)benzoate?
methyl 2-(1-phenylisoquinolin-4-yl)benzoate has a molecular weight of 339.39 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-phenylisoquinolin-4-yl)benzoate is sourced from PubChem (CID 147957016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).