[2-(4-nitrophenyl)-2-oxoethyl] 4,4,10,10-tetraphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate

C45H36N2O5 — CID 3619907

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 4,4,10,10-tetraphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
SMILESO=C(COC(=O)c1cc2c3c(c1)C(c1ccccc1)(c1ccccc1)CCN3CCC2(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C45H36N2O5/c48-41(32-21-23-38(24-22-32)47(50)51)31-52-43(49)33-29-39-42-40(30-33)45(36-17-9-3-10-18-36,37-19-11-4-12-20-37)26-28-46(42)27-25-44(39,34-13-5-1-6-14-34)35-15-7-2-8-16-35/h1-24,29-30H,25-28,31H2
InChIKeyPYMUZVXCNGNYND-UHFFFAOYSA-N
MW684.79 g/mol
LogP8.92
Rot. Bonds9

About [2-(4-nitrophenyl)-2-oxoethyl] 4,4,10,10-tetraphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] 4,4,10,10-tetraphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate (PubChem CID 3619907) has the molecular formula C45H36N2O5 and a molecular weight of 684.79 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 4,4,10,10-tetraphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 4,4,10,10-tetraphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
PubChem CID3619907
Molecular FormulaC45H36N2O5
Molecular Weight684.79 g/mol
Exact Mass684.26
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 4,4,10,10-tetraphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
SMILESO=C(COC(=O)c1cc2c3c(c1)C(c1ccccc1)(c1ccccc1)CCN3CCC2(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C45H36N2O5/c48-41(32-21-23-38(24-22-32)47(50)51)31-52-43(49)33-29-39-42-40(30-33)45(36-17-9-3-10-18-36,37-19-11-4-12-20-37)26-28-46(42)27-25-44(39,34-13-5-1-6-14-34)35-15-7-2-8-16-35/h1-24,29-30H,25-28,31H2
InChIKeyPYMUZVXCNGNYND-UHFFFAOYSA-N
XLogP8.92
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 58.92
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 [2-(4-nitrophenyl)-2-oxoethyl] 4,4,10,10-tetraphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate with MolForge

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Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate
CID 2251155
[2-(4-nitrophenyl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 23936138
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
[2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
CID 51507726
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-nitrobenzoate
CID 3375712
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-nitrobenzoate
CID 7768657
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 7834788
bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate
CID 3110866
[2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate
CID 4537628

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 4,4,10,10-tetraphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 4,4,10,10-tetraphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate (CID 3619907) is [2-(4-nitrophenyl)-2-oxoethyl] 4,4,10,10-tetraphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 4,4,10,10-tetraphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 4,4,10,10-tetraphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate is O=C(COC(=O)c1cc2c3c(c1)C(c1ccccc1)(c1ccccc1)CCN3CCC2(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 4,4,10,10-tetraphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate?
The InChIKey is PYMUZVXCNGNYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N2O5/c48-41(32-21-23-38(24-22-32)47(50)51)31-52-43(49)33-29-39-42-40(30-33)45(36-17-9-3-10-18-36,37-19-11-4-12-20-37)26-28-46(42)27-25-44(39,34-13-5-1-6-14-34)35-15-7-2-8-16-35/h1-24,29-30H,25-28,31H2.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 4,4,10,10-tetraphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] 4,4,10,10-tetraphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate has a molecular weight of 684.79 g/mol, XLogP of 8.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 4,4,10,10-tetraphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate is sourced from PubChem (CID 3619907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).