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

C29H24N2O5 — CID 5041914

IUPAC2-phenoxyethyl 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESO=C(OCCOc1ccccc1)c1c2c(nc3ccccc13)C(=Cc1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C29H24N2O5/c32-29(36-18-17-35-23-8-2-1-3-9-23)27-24-10-4-5-12-26(24)30-28-21(7-6-11-25(27)28)19-20-13-15-22(16-14-20)31(33)34/h1-5,8-10,12-16,19H,6-7,11,17-18H2
InChIKeyBVVIPEZONNILDV-UHFFFAOYSA-N
MW480.52 g/mol
LogP6.26
Rot. Bonds7

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

2-phenoxyethyl 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 5041914) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-phenoxyethyl 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID5041914
Molecular FormulaC29H24N2O5
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Name2-phenoxyethyl 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESO=C(OCCOc1ccccc1)c1c2c(nc3ccccc13)C(=Cc1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C29H24N2O5/c32-29(36-18-17-35-23-8-2-1-3-9-23)27-24-10-4-5-12-26(24)30-28-21(7-6-11-25(27)28)19-20-13-15-22(16-14-20)31(33)34/h1-5,8-10,12-16,19H,6-7,11,17-18H2
InChIKeyBVVIPEZONNILDV-UHFFFAOYSA-N
XLogP6.26
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 24518159
2-phenoxyethyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 5010246
(4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3994071
[2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5233597
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6084226
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4832048
2-phenoxyethyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2652516
(3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6531054
cyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 3393320
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6536423

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of 2-phenoxyethyl 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 5041914) is 2-phenoxyethyl 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for 2-phenoxyethyl 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is O=C(OCCOc1ccccc1)c1c2c(nc3ccccc13)C(=Cc1ccc([N+](=O)[O-])cc1)CCC2.
What is the InChIKey of 2-phenoxyethyl 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is BVVIPEZONNILDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O5/c32-29(36-18-17-35-23-8-2-1-3-9-23)27-24-10-4-5-12-26(24)30-28-21(7-6-11-25(27)28)19-20-13-15-22(16-14-20)31(33)34/h1-5,8-10,12-16,19H,6-7,11,17-18H2.
What are the key properties of 2-phenoxyethyl 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
2-phenoxyethyl 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 5041914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).