2-hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one

C19H21NO2 — CID 14183693

IUPAC2-hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(CCCCc3ccccc3)cc2CCN1O
InChIInChI=1S/C19H21NO2/c21-19-18-11-10-16(14-17(18)12-13-20(19)22)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-11,14,22H,4-5,8-9,12-13H2
InChIKeyCSMFVDUQGIWIFR-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.64
Rot. Bonds5

About 2-hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one

2-hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 14183693) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one
PubChem CID14183693
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name2-hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(CCCCc3ccccc3)cc2CCN1O
InChIInChI=1S/C19H21NO2/c21-19-18-11-10-16(14-17(18)12-13-20(19)22)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-11,14,22H,4-5,8-9,12-13H2
InChIKeyCSMFVDUQGIWIFR-UHFFFAOYSA-N
XLogP3.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one (CID 14183693) is 2-hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(CCCCc3ccccc3)cc2CCN1O.
What is the InChIKey of 2-hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is CSMFVDUQGIWIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c21-19-18-11-10-16(14-17(18)12-13-20(19)22)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-11,14,22H,4-5,8-9,12-13H2.
What are the key properties of 2-hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one?
2-hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 295.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-(4-phenylbutyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 14183693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).