1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

C21H23NO3 — CID 69214476

IUPAC1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCOc1ccc(OC)c(C(=O)C=C2NC(C)(C)Cc3ccccc32)c1
InChIInChI=1S/C21H23NO3/c1-21(2)13-14-7-5-6-8-16(14)18(22-21)12-19(23)17-11-15(24-3)9-10-20(17)25-4/h5-12,22H,13H2,1-4H3
InChIKeyRHWNXWONEYXMRJ-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.85
Rot. Bonds4

About 1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (PubChem CID 69214476) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
PubChem CID69214476
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCOc1ccc(OC)c(C(=O)C=C2NC(C)(C)Cc3ccccc32)c1
InChIInChI=1S/C21H23NO3/c1-21(2)13-14-7-5-6-8-16(14)18(22-21)12-19(23)17-11-15(24-3)9-10-20(17)25-4/h5-12,22H,13H2,1-4H3
InChIKeyRHWNXWONEYXMRJ-UHFFFAOYSA-N
XLogP3.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 22290691
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
N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide
CID 4084988
3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid
CID 69211939
methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate
CID 5172752
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(4-methoxyphenyl)benzamide
CID 69211691
(2E)-2-(6,6-dimethyl-5,7-dihydrothieno[3,2-c]pyridin-4-ylidene)-1-(2-methoxyphenyl)ethanone
CID 10308529
2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone
CID 69215713
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone
CID 69209588
N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-methylbenzamide
CID 69211203
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide
CID 69211900

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (CID 69214476) is 1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is COc1ccc(OC)c(C(=O)C=C2NC(C)(C)Cc3ccccc32)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The InChIKey is RHWNXWONEYXMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-21(2)13-14-7-5-6-8-16(14)18(22-21)12-19(23)17-11-15(24-3)9-10-20(17)25-4/h5-12,22H,13H2,1-4H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone has a molecular weight of 337.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 69214476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).