1-(4-chlorophenyl)-3-(1H-isoquinolin-2-yl)propan-1-one

C18H16ClNO — CID 173452235

IUPAC1-(4-chlorophenyl)-3-(1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCN1C=Cc2ccccc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO/c19-17-7-5-15(6-8-17)18(21)10-12-20-11-9-14-3-1-2-4-16(14)13-20/h1-9,11H,10,12-13H2
InChIKeyBBENJUIQKMZZPK-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.40
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(1H-isoquinolin-2-yl)propan-1-one

1-(4-chlorophenyl)-3-(1H-isoquinolin-2-yl)propan-1-one (PubChem CID 173452235) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1H-isoquinolin-2-yl)propan-1-one
PubChem CID173452235
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name1-(4-chlorophenyl)-3-(1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCN1C=Cc2ccccc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO/c19-17-7-5-15(6-8-17)18(21)10-12-20-11-9-14-3-1-2-4-16(14)13-20/h1-9,11H,10,12-13H2
InChIKeyBBENJUIQKMZZPK-UHFFFAOYSA-N
XLogP4.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1H-isoquinolin-2-yl)acetamide
CID 22641902
2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline
CID 70405025
7-(1H-isoquinolin-2-yl)heptanenitrile
CID 56622797
2-(4,4,4-trifluorobutyl)-1H-isoquinoline
CID 70405609
2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one
CID 62023062
1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 62619364
1-(4-chlorophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one
CID 19905279
N'-benzoyl-1H-isoquinoline-2-carbohydrazide
CID 54109174
3-(2-chlorophenyl)-1-(4-chlorophenyl)propan-1-one
CID 86152302
(E)-1-(4-chlorophenyl)-5-phenylpent-4-en-1-one
CID 11346279
1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 10251306
[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dihydroisoindol-2-yl)benzoate
CID 4110956

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(1H-isoquinolin-2-yl)propan-1-one (CID 173452235) is 1-(4-chlorophenyl)-3-(1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1H-isoquinolin-2-yl)propan-1-one is O=C(CCN1C=Cc2ccccc2C1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is BBENJUIQKMZZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c19-17-7-5-15(6-8-17)18(21)10-12-20-11-9-14-3-1-2-4-16(14)13-20/h1-9,11H,10,12-13H2.
What are the key properties of 1-(4-chlorophenyl)-3-(1H-isoquinolin-2-yl)propan-1-one?
1-(4-chlorophenyl)-3-(1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 297.79 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 173452235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).