2-(4-tert-butyl-3-chlorophenyl)-4-methyl-3,4-dihydroisoquinolin-1-one

C20H22ClNO — CID 177054767

IUPAC2-(4-tert-butyl-3-chlorophenyl)-4-methyl-3,4-dihydroisoquinolin-1-one
SMILESCC1CN(c2ccc(C(C)(C)C)c(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C20H22ClNO/c1-13-12-22(19(23)16-8-6-5-7-15(13)16)14-9-10-17(18(21)11-14)20(2,3)4/h5-11,13H,12H2,1-4H3
InChIKeyYMDIYSKQUQRBRL-UHFFFAOYSA-N
MW327.85 g/mol
LogP5.40
Rot. Bonds1

About 2-(4-tert-butyl-3-chlorophenyl)-4-methyl-3,4-dihydroisoquinolin-1-one

2-(4-tert-butyl-3-chlorophenyl)-4-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 177054767) has the molecular formula C20H22ClNO and a molecular weight of 327.85 g/mol. Its IUPAC name is 2-(4-tert-butyl-3-chlorophenyl)-4-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(4-tert-butyl-3-chlorophenyl)-4-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID177054767
Molecular FormulaC20H22ClNO
Molecular Weight327.85 g/mol
Exact Mass327.14
IUPAC Name2-(4-tert-butyl-3-chlorophenyl)-4-methyl-3,4-dihydroisoquinolin-1-one
SMILESCC1CN(c2ccc(C(C)(C)C)c(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C20H22ClNO/c1-13-12-22(19(23)16-8-6-5-7-15(13)16)14-9-10-17(18(21)11-14)20(2,3)4/h5-11,13H,12H2,1-4H3
InChIKeyYMDIYSKQUQRBRL-UHFFFAOYSA-N
XLogP5.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.85
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-3-chlorophenyl)-4-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(4-tert-butyl-3-chlorophenyl)-4-methyl-3,4-dihydroisoquinolin-1-one (CID 177054767) is 2-(4-tert-butyl-3-chlorophenyl)-4-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(4-tert-butyl-3-chlorophenyl)-4-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(4-tert-butyl-3-chlorophenyl)-4-methyl-3,4-dihydroisoquinolin-1-one is CC1CN(c2ccc(C(C)(C)C)c(Cl)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-(4-tert-butyl-3-chlorophenyl)-4-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is YMDIYSKQUQRBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO/c1-13-12-22(19(23)16-8-6-5-7-15(13)16)14-9-10-17(18(21)11-14)20(2,3)4/h5-11,13H,12H2,1-4H3.
What are the key properties of 2-(4-tert-butyl-3-chlorophenyl)-4-methyl-3,4-dihydroisoquinolin-1-one?
2-(4-tert-butyl-3-chlorophenyl)-4-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 327.85 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-3-chlorophenyl)-4-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 177054767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).