(2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

C21H23NO2 — CID 22290691

IUPAC(2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCOc1ccccc1C(=O)/C=C1/NC(C)(C)Cc2ccc(C)cc21
InChIInChI=1S/C21H23NO2/c1-14-9-10-15-13-21(2,3)22-18(17(15)11-14)12-19(23)16-7-5-6-8-20(16)24-4/h5-12,22H,13H2,1-4H3/b18-12+
InChIKeyOLFVDSMRKUPYCK-LDADJPATSA-N
MW321.42 g/mol
LogP4.15
Rot. Bonds3

About (2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

(2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (PubChem CID 22290691) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name(2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
PubChem CID22290691
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCOc1ccccc1C(=O)/C=C1/NC(C)(C)Cc2ccc(C)cc21
InChIInChI=1S/C21H23NO2/c1-14-9-10-15-13-21(2,3)22-18(17(15)11-14)12-19(23)16-7-5-6-8-20(16)24-4/h5-12,22H,13H2,1-4H3/b18-12+
InChIKeyOLFVDSMRKUPYCK-LDADJPATSA-N
XLogP4.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69214476
(2E)-2-(6,6-dimethyl-5,7-dihydrothieno[3,2-c]pyridin-4-ylidene)-1-(2-methoxyphenyl)ethanone
CID 10308529
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone
CID 69213241
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(4-methylnaphthalen-1-yl)ethanone
CID 69212563
(2Z)-2-[7-(difluoromethoxy)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone
CID 59717654
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone
CID 69209588
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide
CID 69211900
N-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide
CID 69214682
2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone
CID 69212549
3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide
CID 69212593
4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
CID 69209550
N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-methylsulfanylpyridine-3-carboxamide
CID 69214460

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The IUPAC name of (2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (CID 22290691) is (2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.
What is the SMILES notation for (2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The canonical SMILES for (2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is COc1ccccc1C(=O)/C=C1/NC(C)(C)Cc2ccc(C)cc21.
What is the InChIKey of (2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The InChIKey is OLFVDSMRKUPYCK-LDADJPATSA-N. The full InChI is InChI=1S/C21H23NO2/c1-14-9-10-15-13-21(2,3)22-18(17(15)11-14)12-19(23)16-7-5-6-8-20(16)24-4/h5-12,22H,13H2,1-4H3/b18-12+.
What are the key properties of (2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
(2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone has a molecular weight of 321.42 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 22290691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).