1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone

C19H20ClNO — CID 144731900

IUPAC1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2CN(C)Cc3c(C)cc(Cl)cc32)cc1
InChIInChI=1S/C19H20ClNO/c1-12-8-16(20)9-17-18(12)10-21(3)11-19(17)15-6-4-14(5-7-15)13(2)22/h4-9,19H,10-11H2,1-3H3
InChIKeyOZYGFUMWBOFHFA-UHFFFAOYSA-N
MW313.83 g/mol
LogP4.43
Rot. Bonds2

About 1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone

1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone (PubChem CID 144731900) has the molecular formula C19H20ClNO and a molecular weight of 313.83 g/mol. Its IUPAC name is 1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone
PubChem CID144731900
Molecular FormulaC19H20ClNO
Molecular Weight313.83 g/mol
Exact Mass313.12
IUPAC Name1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2CN(C)Cc3c(C)cc(Cl)cc32)cc1
InChIInChI=1S/C19H20ClNO/c1-12-8-16(20)9-17-18(12)10-21(3)11-19(17)15-6-4-14(5-7-15)13(2)22/h4-9,19H,10-11H2,1-3H3
InChIKeyOZYGFUMWBOFHFA-UHFFFAOYSA-N
XLogP4.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone (CID 144731900) is 1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone is CC(=O)c1ccc(C2CN(C)Cc3c(C)cc(Cl)cc32)cc1.
What is the InChIKey of 1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone?
The InChIKey is OZYGFUMWBOFHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO/c1-12-8-16(20)9-17-18(12)10-21(3)11-19(17)15-6-4-14(5-7-15)13(2)22/h4-9,19H,10-11H2,1-3H3.
What are the key properties of 1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone?
1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone has a molecular weight of 313.83 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone is sourced from PubChem (CID 144731900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).