2-(3,3-diethyl-7-methoxy-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone

C22H24N2O4 — CID 69210024

IUPAC2-(3,3-diethyl-7-methoxy-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone
SMILESCCC1(CC)Cc2ccc(OC)cc2C(=CC(=O)c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C22H24N2O4/c1-4-22(5-2)14-16-8-11-18(28-3)12-19(16)20(23-22)13-21(25)15-6-9-17(10-7-15)24(26)27/h6-13,23H,4-5,14H2,1-3H3
InChIKeyURQMMQVAUOBSNY-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.53
Rot. Bonds6

About 2-(3,3-diethyl-7-methoxy-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone

2-(3,3-diethyl-7-methoxy-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone (PubChem CID 69210024) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-(3,3-diethyl-7-methoxy-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3,3-diethyl-7-methoxy-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone
PubChem CID69210024
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-(3,3-diethyl-7-methoxy-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone
SMILESCCC1(CC)Cc2ccc(OC)cc2C(=CC(=O)c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C22H24N2O4/c1-4-22(5-2)14-16-8-11-18(28-3)12-19(16)20(23-22)13-21(25)15-6-9-17(10-7-15)24(26)27/h6-13,23H,4-5,14H2,1-3H3
InChIKeyURQMMQVAUOBSNY-UHFFFAOYSA-N
XLogP4.53
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone
CID 69215713
2-methoxy-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide
CID 69214695
2-(3,3-diethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
CID 69209614
N-(2,2-dimethoxyethyl)-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide
CID 69211010
2-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-nitrobenzamide
CID 69210060
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(4-methoxyphenyl)benzamide
CID 69211691
N-(2,2-dimethylpropyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide
CID 69213366
3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid
CID 69211939
N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-nitrobenzamide
CID 69213399
4-chloro-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]butanamide
CID 69214182
hexyl N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate
CID 69215599
N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-pentylbenzamide
CID 69210916

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethyl-7-methoxy-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(3,3-diethyl-7-methoxy-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone (CID 69210024) is 2-(3,3-diethyl-7-methoxy-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3,3-diethyl-7-methoxy-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(3,3-diethyl-7-methoxy-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone is CCC1(CC)Cc2ccc(OC)cc2C(=CC(=O)c2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of 2-(3,3-diethyl-7-methoxy-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone?
The InChIKey is URQMMQVAUOBSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-22(5-2)14-16-8-11-18(28-3)12-19(16)20(23-22)13-21(25)15-6-9-17(10-7-15)24(26)27/h6-13,23H,4-5,14H2,1-3H3.
What are the key properties of 2-(3,3-diethyl-7-methoxy-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone?
2-(3,3-diethyl-7-methoxy-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone has a molecular weight of 380.44 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethyl-7-methoxy-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 69210024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).