2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one

C20H23NO2 — CID 118184867

IUPAC2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc2c(c1)CCN(c1ccc(C(C)(C)C)cc1)C2=O
InChIInChI=1S/C20H23NO2/c1-20(2,3)15-5-7-16(8-6-15)21-12-11-14-13-17(23-4)9-10-18(14)19(21)22/h5-10,13H,11-12H2,1-4H3
InChIKeyUBINJGUISNXJBM-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.20
Rot. Bonds2

About 2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one

2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 118184867) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one
PubChem CID118184867
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc2c(c1)CCN(c1ccc(C(C)(C)C)cc1)C2=O
InChIInChI=1S/C20H23NO2/c1-20(2,3)15-5-7-16(8-6-15)21-12-11-14-13-17(23-4)9-10-18(14)19(21)22/h5-10,13H,11-12H2,1-4H3
InChIKeyUBINJGUISNXJBM-UHFFFAOYSA-N
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one (CID 118184867) is 2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one is COc1ccc2c(c1)CCN(c1ccc(C(C)(C)C)cc1)C2=O.
What is the InChIKey of 2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is UBINJGUISNXJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-20(2,3)15-5-7-16(8-6-15)21-12-11-14-13-17(23-4)9-10-18(14)19(21)22/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one?
2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 309.41 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118184867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).