2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C23H20N2O5 — CID 24518159

IUPAC2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESO=C(OCCO)c1c2c(nc3ccccc13)/C(=C/c1cccc([N+](=O)[O-])c1)CCC2
InChIInChI=1S/C23H20N2O5/c26-11-12-30-23(27)21-18-8-1-2-10-20(18)24-22-16(6-4-9-19(21)22)13-15-5-3-7-17(14-15)25(28)29/h1-3,5,7-8,10,13-14,26H,4,6,9,11-12H2/b16-13+
InChIKeySOCWJAZDAMBSIZ-DTQAZKPQSA-N
MW404.42 g/mol
LogP4.17
Rot. Bonds5

About 2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 24518159) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID24518159
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESO=C(OCCO)c1c2c(nc3ccccc13)/C(=C/c1cccc([N+](=O)[O-])c1)CCC2
InChIInChI=1S/C23H20N2O5/c26-11-12-30-23(27)21-18-8-1-2-10-20(18)24-22-16(6-4-9-19(21)22)13-15-5-3-7-17(14-15)25(28)29/h1-3,5,7-8,10,13-14,26H,4,6,9,11-12H2/b16-13+
InChIKeySOCWJAZDAMBSIZ-DTQAZKPQSA-N
XLogP4.17
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.17
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

2-phenoxyethyl 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5041914
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 91659331
(3-oxobenzo[f]chromen-1-yl)methyl 4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5029066
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 99710870
cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6143330
(4-nitrophenyl)methyl 4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 3504635
[2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5233597
(3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6531054
(4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3994071
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4536755
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6536423
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4832048

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of 2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 24518159) is 2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for 2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for 2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is O=C(OCCO)c1c2c(nc3ccccc13)/C(=C/c1cccc([N+](=O)[O-])c1)CCC2.
What is the InChIKey of 2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is SOCWJAZDAMBSIZ-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H20N2O5/c26-11-12-30-23(27)21-18-8-1-2-10-20(18)24-22-16(6-4-9-19(21)22)13-15-5-3-7-17(14-15)25(28)29/h1-3,5,7-8,10,13-14,26H,4,6,9,11-12H2/b16-13+.
What are the key properties of 2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 24518159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).