ethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate

C42H31NO5 — CID 46738452

IUPACethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C3C(C2=O)C2(c4ccccc4)C(=O)C3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1
InChIInChI=1S/C42H31NO5/c1-2-48-39(46)29-23-25-32(26-24-29)43-37(44)35-36(38(43)45)42(31-21-13-6-14-22-31)34(28-17-9-4-10-18-28)33(27-15-7-3-8-16-27)41(35,40(42)47)30-19-11-5-12-20-30/h3-26,35-36H,2H2,1H3
InChIKeyNASHSPWQIZGWCV-UHFFFAOYSA-N
MW629.71 g/mol
LogP7.05
Rot. Bonds7

About ethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate

ethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate (PubChem CID 46738452) has the molecular formula C42H31NO5 and a molecular weight of 629.71 g/mol. Its IUPAC name is ethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
PubChem CID46738452
Molecular FormulaC42H31NO5
Molecular Weight629.71 g/mol
Exact Mass629.22
IUPAC Nameethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C3C(C2=O)C2(c4ccccc4)C(=O)C3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1
InChIInChI=1S/C42H31NO5/c1-2-48-39(46)29-23-25-32(26-24-29)43-37(44)35-36(38(43)45)42(31-21-13-6-14-22-31)34(28-17-9-4-10-18-28)33(27-15-7-3-8-16-27)41(35,40(42)47)30-19-11-5-12-20-30/h3-26,35-36H,2H2,1H3
InChIKeyNASHSPWQIZGWCV-UHFFFAOYSA-N
XLogP7.05
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze ethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
The IUPAC name of ethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate (CID 46738452) is ethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate.
What is the SMILES notation for ethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
The canonical SMILES for ethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate is CCOC(=O)c1ccc(N2C(=O)C3C(C2=O)C2(c4ccccc4)C(=O)C3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1.
What is the InChIKey of ethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
The InChIKey is NASHSPWQIZGWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31NO5/c1-2-48-39(46)29-23-25-32(26-24-29)43-37(44)35-36(38(43)45)42(31-21-13-6-14-22-31)34(28-17-9-4-10-18-28)33(27-15-7-3-8-16-27)41(35,40(42)47)30-19-11-5-12-20-30/h3-26,35-36H,2H2,1H3.
What are the key properties of ethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
ethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate has a molecular weight of 629.71 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate is sourced from PubChem (CID 46738452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).