4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-hydroxyphenyl)butan-1-one

C19H21NO2 — CID 127052458

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-hydroxyphenyl)butan-1-one
SMILESO=C(CCCN1CCc2ccccc2C1)c1ccc(O)cc1
InChIInChI=1S/C19H21NO2/c21-18-9-7-16(8-10-18)19(22)6-3-12-20-13-11-15-4-1-2-5-17(15)14-20/h1-2,4-5,7-10,21H,3,6,11-14H2
InChIKeyWTLKEIKBWCDFDL-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.41
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-hydroxyphenyl)butan-1-one

4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-hydroxyphenyl)butan-1-one (PubChem CID 127052458) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-hydroxyphenyl)butan-1-one.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-hydroxyphenyl)butan-1-one
PubChem CID127052458
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-hydroxyphenyl)butan-1-one
SMILESO=C(CCCN1CCc2ccccc2C1)c1ccc(O)cc1
InChIInChI=1S/C19H21NO2/c21-18-9-7-16(8-10-18)19(22)6-3-12-20-13-11-15-4-1-2-5-17(15)14-20/h1-2,4-5,7-10,21H,3,6,11-14H2
InChIKeyWTLKEIKBWCDFDL-UHFFFAOYSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-hydroxyphenyl)butan-1-one?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-hydroxyphenyl)butan-1-one (CID 127052458) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-hydroxyphenyl)butan-1-one.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-hydroxyphenyl)butan-1-one?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-hydroxyphenyl)butan-1-one is O=C(CCCN1CCc2ccccc2C1)c1ccc(O)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-hydroxyphenyl)butan-1-one?
The InChIKey is WTLKEIKBWCDFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c21-18-9-7-16(8-10-18)19(22)6-3-12-20-13-11-15-4-1-2-5-17(15)14-20/h1-2,4-5,7-10,21H,3,6,11-14H2.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-hydroxyphenyl)butan-1-one?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-hydroxyphenyl)butan-1-one has a molecular weight of 295.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-hydroxyphenyl)butan-1-one is sourced from PubChem (CID 127052458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).