2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one

C17H16ClNO2 — CID 4054509

IUPAC2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1cccc2c1CCN(Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C17H16ClNO2/c1-21-16-4-2-3-15-14(16)9-10-19(17(15)20)11-12-5-7-13(18)8-6-12/h2-8H,9-11H2,1H3
InChIKeyQTBAGVDFIJYKNM-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.55
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one

2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 4054509) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one
PubChem CID4054509
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1cccc2c1CCN(Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C17H16ClNO2/c1-21-16-4-2-3-15-14(16)9-10-19(17(15)20)11-12-5-7-13(18)8-6-12/h2-8H,9-11H2,1H3
InChIKeyQTBAGVDFIJYKNM-UHFFFAOYSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one (CID 4054509) is 2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one is COc1cccc2c1CCN(Cc1ccc(Cl)cc1)C2=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is QTBAGVDFIJYKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-21-16-4-2-3-15-14(16)9-10-19(17(15)20)11-12-5-7-13(18)8-6-12/h2-8H,9-11H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one?
2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 301.77 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 4054509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).