2-[(3-methylphenyl)methyl]-5-propoxy-3,4-dihydroisoquinolin-1-one

C20H23NO2 — CID 2152180

IUPAC2-[(3-methylphenyl)methyl]-5-propoxy-3,4-dihydroisoquinolin-1-one
SMILESCCCOc1cccc2c1CCN(Cc1cccc(C)c1)C2=O
InChIInChI=1S/C20H23NO2/c1-3-12-23-19-9-5-8-18-17(19)10-11-21(20(18)22)14-16-7-4-6-15(2)13-16/h4-9,13H,3,10-12,14H2,1-2H3
InChIKeySREOXXVKRDQYSU-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.98
Rot. Bonds5

About 2-[(3-methylphenyl)methyl]-5-propoxy-3,4-dihydroisoquinolin-1-one

2-[(3-methylphenyl)methyl]-5-propoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 2152180) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-5-propoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-5-propoxy-3,4-dihydroisoquinolin-1-one
PubChem CID2152180
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name2-[(3-methylphenyl)methyl]-5-propoxy-3,4-dihydroisoquinolin-1-one
SMILESCCCOc1cccc2c1CCN(Cc1cccc(C)c1)C2=O
InChIInChI=1S/C20H23NO2/c1-3-12-23-19-9-5-8-18-17(19)10-11-21(20(18)22)14-16-7-4-6-15(2)13-16/h4-9,13H,3,10-12,14H2,1-2H3
InChIKeySREOXXVKRDQYSU-UHFFFAOYSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-5-propoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(3-methylphenyl)methyl]-5-propoxy-3,4-dihydroisoquinolin-1-one (CID 2152180) is 2-[(3-methylphenyl)methyl]-5-propoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-5-propoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-5-propoxy-3,4-dihydroisoquinolin-1-one is CCCOc1cccc2c1CCN(Cc1cccc(C)c1)C2=O.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-5-propoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is SREOXXVKRDQYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-3-12-23-19-9-5-8-18-17(19)10-11-21(20(18)22)14-16-7-4-6-15(2)13-16/h4-9,13H,3,10-12,14H2,1-2H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-5-propoxy-3,4-dihydroisoquinolin-1-one?
2-[(3-methylphenyl)methyl]-5-propoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 309.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-5-propoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 2152180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).