2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione

C23H21N3O6 — CID 1212355

IUPAC2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C23H21N3O6/c1-13-11-23(2,3)25(17-9-8-14(32-4)10-16(13)17)19(27)12-24-21(28)15-6-5-7-18(26(30)31)20(15)22(24)29/h5-11H,12H2,1-4H3
InChIKeyHFJKOSOATXHZIB-UHFFFAOYSA-N
MW435.44 g/mol
LogP3.43
Rot. Bonds4

About 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione

2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione (PubChem CID 1212355) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
PubChem CID1212355
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C23H21N3O6/c1-13-11-23(2,3)25(17-9-8-14(32-4)10-16(13)17)19(27)12-24-21(28)15-6-5-7-18(26(30)31)20(15)22(24)29/h5-11H,12H2,1-4H3
InChIKeyHFJKOSOATXHZIB-UHFFFAOYSA-N
XLogP3.43
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione with MolForge

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Related Compounds

4-amino-2-(3-methoxybenzyl)-1H-isoindole-1,3(2H)-dione
CID 850937
N-benzyl-2-nitro-N-(4-methoxyphenyl)benzamide
CID 1007248
4-methyl-2-oxo-2H-chromen-6-yl (4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 1247393
N-(2-methoxyphenyl)-6-(4-nitro-1,3-dioxobenzo[c]azolidin-2-yl)hexanamide
CID 1591181
N-(2,4-dimethoxyphenyl)-6-(4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanamide
CID 1591191
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide
CID 2342228
2-{5-[Ethyl-(3-methoxy-benzyl)-amino]-pentyl}-5-nitro-isoindole-1,3-dione
CID 14985674
2-(3,4-Dimethoxyphenethyl)-4-nitro-1-isoindolinone
CID 16413190
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 24820027
2-[10-[4-Nitro-3-(trifluoromethyl)phenoxy]decyl]isoindole-1,3-dione
CID 49863983
2-[10-(4-Nitrophenoxy)decyl]isoindole-1,3-dione
CID 49864000
(3Z)-1-[(3-methoxyphenyl)methyl]-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one
CID 122182274

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione (CID 1212355) is 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione is COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The InChIKey is HFJKOSOATXHZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-13-11-23(2,3)25(17-9-8-14(32-4)10-16(13)17)19(27)12-24-21(28)15-6-5-7-18(26(30)31)20(15)22(24)29/h5-11H,12H2,1-4H3.
What are the key properties of 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione has a molecular weight of 435.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 1212355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).