3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one

C18H15NO2 — CID 123349936

IUPAC3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one
SMILESC=C(OC)c1ccc(-c2cc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H15NO2/c1-12(21-2)13-7-9-14(10-8-13)17-11-15-5-3-4-6-16(15)18(20)19-17/h3-11H,1H2,2H3,(H,19,20)
InChIKeyJWTIHKSMPAQIOP-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.81
Rot. Bonds3

About 3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one

3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one (PubChem CID 123349936) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one
PubChem CID123349936
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one
SMILESC=C(OC)c1ccc(-c2cc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H15NO2/c1-12(21-2)13-7-9-14(10-8-13)17-11-15-5-3-4-6-16(15)18(20)19-17/h3-11H,1H2,2H3,(H,19,20)
InChIKeyJWTIHKSMPAQIOP-UHFFFAOYSA-N
XLogP3.81
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid
CID 82667154
3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 22503463
N-methyl-1-oxo-3-phenyl-2H-isoquinoline-7-carboxamide
CID 67768528
3,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,6-dihydro-2,6-naphthyridine-1,5-dione
CID 126694462
ethane;3-methyl-2H-isoquinolin-1-one
CID 144810835
3-(2-ethenyl-4,5-dimethoxyphenyl)-2H-isoquinolin-1-one
CID 14667357
N-(1-oxo-3-phenyl-2H-isoquinolin-7-yl)acetamide
CID 23156859
3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-2,6-dihydro-2,6-naphthyridine-1,5-dione
CID 126682549
methyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate
CID 43409762
3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one
CID 69181532
3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one
CID 137257118
methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 135476431

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one (CID 123349936) is 3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one is C=C(OC)c1ccc(-c2cc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is JWTIHKSMPAQIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-12(21-2)13-7-9-14(10-8-13)17-11-15-5-3-4-6-16(15)18(20)19-17/h3-11H,1H2,2H3,(H,19,20).
What are the key properties of 3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one?
3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 277.32 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 123349936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).