1-[5,7-dimethoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-6-nitro-3H-quinolin-1-yl]ethanone

C23H28N2O6 — CID 68675076

IUPAC1-[5,7-dimethoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-6-nitro-3H-quinolin-1-yl]ethanone
SMILESCOc1ccc(C2(C)CC(C)(C)N(C(C)=O)c3cc(OC)c([N+](=O)[O-])c(OC)c32)cc1
InChIInChI=1S/C23H28N2O6/c1-14(26)24-17-12-18(30-6)20(25(27)28)21(31-7)19(17)23(4,13-22(24,2)3)15-8-10-16(29-5)11-9-15/h8-12H,13H2,1-7H3
InChIKeyLFAOVNADYCDTKA-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.46
Rot. Bonds5

About 1-[5,7-dimethoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-6-nitro-3H-quinolin-1-yl]ethanone

1-[5,7-dimethoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-6-nitro-3H-quinolin-1-yl]ethanone (PubChem CID 68675076) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-[5,7-dimethoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-6-nitro-3H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5,7-dimethoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-6-nitro-3H-quinolin-1-yl]ethanone
PubChem CID68675076
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name1-[5,7-dimethoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-6-nitro-3H-quinolin-1-yl]ethanone
SMILESCOc1ccc(C2(C)CC(C)(C)N(C(C)=O)c3cc(OC)c([N+](=O)[O-])c(OC)c32)cc1
InChIInChI=1S/C23H28N2O6/c1-14(26)24-17-12-18(30-6)20(25(27)28)21(31-7)19(17)23(4,13-22(24,2)3)15-8-10-16(29-5)11-9-15/h8-12H,13H2,1-7H3
InChIKeyLFAOVNADYCDTKA-UHFFFAOYSA-N
XLogP4.46
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.46
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'}

Analyze 1-[5,7-dimethoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-6-nitro-3H-quinolin-1-yl]ethanone with MolForge

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Related Compounds

N-[1-acetyl-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-6-yl]-3,5-dibromobenzamide
CID 68675021
1,3,5-trimethoxy-2-nitrobenzene
CID 518903
methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 159144289
3,5-dimethoxy-2-nitrophenol
CID 10965507
2-(3,5-dimethoxy-4-nitrophenoxy)-1,3,5-trimethoxy-4-nitrobenzene
CID 71371782
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772561
(E)-3-(4-methoxyphenyl)-1-[2,2,4-trimethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one
CID 5340752
(3,5-dimethoxyphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone
CID 1344914
(4-methoxy-2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11100097
5-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302594
3,5-dimethoxy-2-nitrobenzoyl chloride
CID 14604499

Frequently Asked Questions

What is the IUPAC name of 1-[5,7-dimethoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-6-nitro-3H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[5,7-dimethoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-6-nitro-3H-quinolin-1-yl]ethanone (CID 68675076) is 1-[5,7-dimethoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-6-nitro-3H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[5,7-dimethoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-6-nitro-3H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[5,7-dimethoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-6-nitro-3H-quinolin-1-yl]ethanone is COc1ccc(C2(C)CC(C)(C)N(C(C)=O)c3cc(OC)c([N+](=O)[O-])c(OC)c32)cc1.
What is the InChIKey of 1-[5,7-dimethoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-6-nitro-3H-quinolin-1-yl]ethanone?
The InChIKey is LFAOVNADYCDTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-14(26)24-17-12-18(30-6)20(25(27)28)21(31-7)19(17)23(4,13-22(24,2)3)15-8-10-16(29-5)11-9-15/h8-12H,13H2,1-7H3.
What are the key properties of 1-[5,7-dimethoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-6-nitro-3H-quinolin-1-yl]ethanone?
1-[5,7-dimethoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-6-nitro-3H-quinolin-1-yl]ethanone has a molecular weight of 428.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,7-dimethoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-6-nitro-3H-quinolin-1-yl]ethanone is sourced from PubChem (CID 68675076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).