benzyl 3-phenyl-1H-isoquinoline-2-carboxylate

C23H19NO2 — CID 44622952

IUPACbenzyl 3-phenyl-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1Cc2ccccc2C=C1c1ccccc1
InChIInChI=1S/C23H19NO2/c25-23(26-17-18-9-3-1-4-10-18)24-16-21-14-8-7-13-20(21)15-22(24)19-11-5-2-6-12-19/h1-15H,16-17H2
InChIKeyIVBVJVQHEARNOF-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.34
Rot. Bonds3

About benzyl 3-phenyl-1H-isoquinoline-2-carboxylate

benzyl 3-phenyl-1H-isoquinoline-2-carboxylate (PubChem CID 44622952) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is benzyl 3-phenyl-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-phenyl-1H-isoquinoline-2-carboxylate
PubChem CID44622952
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Namebenzyl 3-phenyl-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1Cc2ccccc2C=C1c1ccccc1
InChIInChI=1S/C23H19NO2/c25-23(26-17-18-9-3-1-4-10-18)24-16-21-14-8-7-13-20(21)15-22(24)19-11-5-2-6-12-19/h1-15H,16-17H2
InChIKeyIVBVJVQHEARNOF-UHFFFAOYSA-N
XLogP5.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 6-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 67513920
benzyl 2,4-dioxopyrrolidine-1-carboxylate
CID 10847223
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl N-(1,3-dihydroisoindol-2-yl)-N-methylcarbamate
CID 133060158
benzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate
CID 11185974
benzyl 2-oxo-1,3-thiazolidine-3-carboxylate
CID 86013885
benzyl 3-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54108508
benzyl 2H-azete-1-carboxylate
CID 140983848
benzyl piperidine-1-carboxylate
CID 158057698
benzyl (2R)-2-benzyl-3-oxoazetidine-1-carboxylate
CID 101153820

Frequently Asked Questions

What is the IUPAC name of benzyl 3-phenyl-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 3-phenyl-1H-isoquinoline-2-carboxylate (CID 44622952) is benzyl 3-phenyl-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 3-phenyl-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 3-phenyl-1H-isoquinoline-2-carboxylate is O=C(OCc1ccccc1)N1Cc2ccccc2C=C1c1ccccc1.
What is the InChIKey of benzyl 3-phenyl-1H-isoquinoline-2-carboxylate?
The InChIKey is IVBVJVQHEARNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2/c25-23(26-17-18-9-3-1-4-10-18)24-16-21-14-8-7-13-20(21)15-22(24)19-11-5-2-6-12-19/h1-15H,16-17H2.
What are the key properties of benzyl 3-phenyl-1H-isoquinoline-2-carboxylate?
benzyl 3-phenyl-1H-isoquinoline-2-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-phenyl-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 44622952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).