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

C19H20ClNO — CID 91864602

IUPAC1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESO=C(CCCN1CCc2ccccc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO/c20-18-9-7-16(8-10-18)19(22)6-3-12-21-13-11-15-4-1-2-5-17(15)14-21/h1-2,4-5,7-10H,3,6,11-14H2
InChIKeyHKUPNFQZELWUIO-UHFFFAOYSA-N
MW313.83 g/mol
LogP4.36
Rot. Bonds5

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

1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (PubChem CID 91864602) has the molecular formula C19H20ClNO and a molecular weight of 313.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
PubChem CID91864602
Molecular FormulaC19H20ClNO
Molecular Weight313.83 g/mol
Exact Mass313.12
IUPAC Name1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESO=C(CCCN1CCc2ccccc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO/c20-18-9-7-16(8-10-18)19(22)6-3-12-21-13-11-15-4-1-2-5-17(15)14-21/h1-2,4-5,7-10H,3,6,11-14H2
InChIKeyHKUPNFQZELWUIO-UHFFFAOYSA-N
XLogP4.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Hptp
CID 171187
5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride
CID 134133604
[4-(4-Chloro-benzoyl)-piperidin-1-yl]-p-tolyl-methanone
CID 1437819
2-(2-Chlorobenzoyl)-1,2,3,4-tetrahydroisoquinoline
CID 587557
Cloroperone Hydrochloride
CID 41535
Cloroperone
CID 41536
N-(1-Phenylpropionyl)-4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine
CID 3083457
2-(3-chlorobenzyl)-1,3(2H,4H)-isoquinolinedione
CID 1475564
4-(3,4-dihydroisoquinolin-2(1H)-yl)-1-(4-fluorophenyl)butan-1-one
CID 27620
[4-(4-Chloro-benzoyl)-piperidin-1-yl]-phenyl-methanone
CID 1437817
6-Chloro-1''-phenethylspiro[1,2,3,4-tetrahydronaphthalene-2,4''-(hexahydropyridine)]-1-one
CID 10450758
1-(4-Chloro-phenyl)-3-[4-(4-chloro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propan-1-one
CID 10948383

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (CID 91864602) is 1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is O=C(CCCN1CCc2ccccc2C1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The InChIKey is HKUPNFQZELWUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO/c20-18-9-7-16(8-10-18)19(22)6-3-12-21-13-11-15-4-1-2-5-17(15)14-21/h1-2,4-5,7-10H,3,6,11-14H2.
What are the key properties of 1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one has a molecular weight of 313.83 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is sourced from PubChem (CID 91864602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).