1-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-4,4-dimethylpentan-2-one

C23H27Cl2NO — CID 58097367

IUPAC1-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-4,4-dimethylpentan-2-one
SMILESCc1cc(N2CCc3cc(Cl)ccc3C2)cc(Cl)c1CC(=O)CC(C)(C)C
InChIInChI=1S/C23H27Cl2NO/c1-15-9-19(11-22(25)21(15)12-20(27)13-23(2,3)4)26-8-7-16-10-18(24)6-5-17(16)14-26/h5-6,9-11H,7-8,12-14H2,1-4H3
InChIKeyPDBWQJJVAMFVHU-UHFFFAOYSA-N
MW404.38 g/mol
LogP6.41
Rot. Bonds4

About 1-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-4,4-dimethylpentan-2-one

1-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-4,4-dimethylpentan-2-one (PubChem CID 58097367) has the molecular formula C23H27Cl2NO and a molecular weight of 404.38 g/mol. Its IUPAC name is 1-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-4,4-dimethylpentan-2-one
PubChem CID58097367
Molecular FormulaC23H27Cl2NO
Molecular Weight404.38 g/mol
Exact Mass403.15
IUPAC Name1-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-4,4-dimethylpentan-2-one
SMILESCc1cc(N2CCc3cc(Cl)ccc3C2)cc(Cl)c1CC(=O)CC(C)(C)C
InChIInChI=1S/C23H27Cl2NO/c1-15-9-19(11-22(25)21(15)12-20(27)13-23(2,3)4)26-8-7-16-10-18(24)6-5-17(16)14-26/h5-6,9-11H,7-8,12-14H2,1-4H3
InChIKeyPDBWQJJVAMFVHU-UHFFFAOYSA-N
XLogP6.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.38
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-4,4-dimethylpentan-2-one?
The IUPAC name of 1-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-4,4-dimethylpentan-2-one (CID 58097367) is 1-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-4,4-dimethylpentan-2-one is Cc1cc(N2CCc3cc(Cl)ccc3C2)cc(Cl)c1CC(=O)CC(C)(C)C.
What is the InChIKey of 1-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-4,4-dimethylpentan-2-one?
The InChIKey is PDBWQJJVAMFVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2NO/c1-15-9-19(11-22(25)21(15)12-20(27)13-23(2,3)4)26-8-7-16-10-18(24)6-5-17(16)14-26/h5-6,9-11H,7-8,12-14H2,1-4H3.
What are the key properties of 1-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-4,4-dimethylpentan-2-one?
1-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-4,4-dimethylpentan-2-one has a molecular weight of 404.38 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-4,4-dimethylpentan-2-one is sourced from PubChem (CID 58097367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).