(2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone

C21H23NO2 — CID 5412567

IUPAC(2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone
SMILESCOc1ccc(C(=O)/C=C2\c3ccccc3CC(C)(C)N2C)cc1
InChIInChI=1S/C21H23NO2/c1-21(2)14-16-7-5-6-8-18(16)19(22(21)3)13-20(23)15-9-11-17(24-4)12-10-15/h5-13H,14H2,1-4H3/b19-13+
InChIKeyAFNRNLJHETZADJ-CPNJWEJPSA-N
MW321.42 g/mol
LogP4.19
Rot. Bonds3

About (2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone

(2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone (PubChem CID 5412567) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name(2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone
PubChem CID5412567
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone
SMILESCOc1ccc(C(=O)/C=C2\c3ccccc3CC(C)(C)N2C)cc1
InChIInChI=1S/C21H23NO2/c1-21(2)14-16-7-5-6-8-18(16)19(22(21)3)13-20(23)15-9-11-17(24-4)12-10-15/h5-13H,14H2,1-4H3/b19-13+
InChIKeyAFNRNLJHETZADJ-CPNJWEJPSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide
CID 2860860
N-(4-chlorophenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide
CID 760624
2-(1,3-dimethyl-1,3-diazinan-2-ylidene)-1-(4-methoxyphenyl)ethanone
CID 10682780
1-(4-methoxyphenyl)-2-(10-methyl-10H-anthracen-9-ylidene)ethanone
CID 59672036
(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone
CID 4615812
(10E)-1,5-dichloro-10-[2-(4-methoxyphenyl)-2-oxoethylidene]anthracen-9-one
CID 46854073
(2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69212663
1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69214476
3-chloro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27468
S-[(2-but-3-enyl-1,3-dihydroinden-2-yl)methyl] 4-methoxybenzenecarbothioate
CID 177421423
2-[(4-acetylphenyl)diazenyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide
CID 72975600
3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid
CID 69211939

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone?
The IUPAC name of (2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone (CID 5412567) is (2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone.
What is the SMILES notation for (2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone?
The canonical SMILES for (2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone is COc1ccc(C(=O)/C=C2\c3ccccc3CC(C)(C)N2C)cc1.
What is the InChIKey of (2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone?
The InChIKey is AFNRNLJHETZADJ-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H23NO2/c1-21(2)14-16-7-5-6-8-18(16)19(22(21)3)13-20(23)15-9-11-17(24-4)12-10-15/h5-13H,14H2,1-4H3/b19-13+.
What are the key properties of (2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone?
(2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone has a molecular weight of 321.42 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 5412567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).