3,3,6,6-tetramethyl-9-[5-(2-methyl-6-nitrophenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione

C28H30N2O5 — CID 51058207

IUPAC3,3,6,6-tetramethyl-9-[5-(2-methyl-6-nitrophenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESCc1cccc([N+](=O)[O-])c1-c1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)o1
InChIInChI=1S/C28H30N2O5/c1-15-7-6-8-18(30(33)34)23(15)21-9-10-22(35-21)26-24-16(11-27(2,3)13-19(24)31)29-17-12-28(4,5)14-20(32)25(17)26/h6-10,26,29H,11-14H2,1-5H3
InChIKeyUKUGOLKVQCZVQU-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.14
Rot. Bonds3

About 3,3,6,6-tetramethyl-9-[5-(2-methyl-6-nitrophenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione

3,3,6,6-tetramethyl-9-[5-(2-methyl-6-nitrophenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione (PubChem CID 51058207) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-9-[5-(2-methyl-6-nitrophenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-9-[5-(2-methyl-6-nitrophenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione
PubChem CID51058207
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name3,3,6,6-tetramethyl-9-[5-(2-methyl-6-nitrophenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESCc1cccc([N+](=O)[O-])c1-c1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)o1
InChIInChI=1S/C28H30N2O5/c1-15-7-6-8-18(30(33)34)23(15)21-9-10-22(35-21)26-24-16(11-27(2,3)13-19(24)31)29-17-12-28(4,5)14-20(32)25(17)26/h6-10,26,29H,11-14H2,1-5H3
InChIKeyUKUGOLKVQCZVQU-UHFFFAOYSA-N
XLogP6.14
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.14
H-Bond Donors ≤ 51
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'}

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Related Compounds

3,3,6,6-tetramethyl-9-[5-(4-methylphenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 4135275
9-[5-(2-chlorophenyl)furan-2-yl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 983377
3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 22117822
methyl 4-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51057424
(4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 737063
8,8-dimethyl-5-(5-nitrofuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 5236074
methyl 4-[5-(3-chlorophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3693751
7,7-dimethyl-4-(2-nitrophenyl)-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 69342394
(4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 124896085
(5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 40540744
8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 3720230
methyl (4S)-4-[5-(2-bromophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 92842839

Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-9-[5-(2-methyl-6-nitrophenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The IUPAC name of 3,3,6,6-tetramethyl-9-[5-(2-methyl-6-nitrophenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione (CID 51058207) is 3,3,6,6-tetramethyl-9-[5-(2-methyl-6-nitrophenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-9-[5-(2-methyl-6-nitrophenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-9-[5-(2-methyl-6-nitrophenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione is Cc1cccc([N+](=O)[O-])c1-c1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)o1.
What is the InChIKey of 3,3,6,6-tetramethyl-9-[5-(2-methyl-6-nitrophenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The InChIKey is UKUGOLKVQCZVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-15-7-6-8-18(30(33)34)23(15)21-9-10-22(35-21)26-24-16(11-27(2,3)13-19(24)31)29-17-12-28(4,5)14-20(32)25(17)26/h6-10,26,29H,11-14H2,1-5H3.
What are the key properties of 3,3,6,6-tetramethyl-9-[5-(2-methyl-6-nitrophenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
3,3,6,6-tetramethyl-9-[5-(2-methyl-6-nitrophenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione has a molecular weight of 474.56 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-9-[5-(2-methyl-6-nitrophenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione is sourced from PubChem (CID 51058207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).