ethyl 4-[13-(4-ethoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate

C32H22N2O8 — CID 72941678

IUPACethyl 4-[13-(4-ethoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C(=O)OCC)cc2)C4=O)cc1
InChIInChI=1S/C32H22N2O8/c1-3-41-31(39)17-5-9-19(10-6-17)33-27(35)21-13-15-23-26-24(16-14-22(25(21)26)28(33)36)30(38)34(29(23)37)20-11-7-18(8-12-20)32(40)42-4-2/h5-16H,3-4H2,1-2H3
InChIKeyVJGZSQFTKVTZJM-UHFFFAOYSA-N
MW562.53 g/mol
LogP4.79
Rot. Bonds6

About ethyl 4-[13-(4-ethoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate

ethyl 4-[13-(4-ethoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate (PubChem CID 72941678) has the molecular formula C32H22N2O8 and a molecular weight of 562.53 g/mol. Its IUPAC name is ethyl 4-[13-(4-ethoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[13-(4-ethoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate
PubChem CID72941678
Molecular FormulaC32H22N2O8
Molecular Weight562.53 g/mol
Exact Mass562.14
IUPAC Nameethyl 4-[13-(4-ethoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C(=O)OCC)cc2)C4=O)cc1
InChIInChI=1S/C32H22N2O8/c1-3-41-31(39)17-5-9-19(10-6-17)33-27(35)21-13-15-23-26-24(16-14-22(25(21)26)28(33)36)30(38)34(29(23)37)20-11-7-18(8-12-20)32(40)42-4-2/h5-16H,3-4H2,1-2H3
InChIKeyVJGZSQFTKVTZJM-UHFFFAOYSA-N
XLogP4.79
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[13-(4-ethoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[13-(4-ethoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate?
The IUPAC name of ethyl 4-[13-(4-ethoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate (CID 72941678) is ethyl 4-[13-(4-ethoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[13-(4-ethoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate?
The canonical SMILES for ethyl 4-[13-(4-ethoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C(=O)OCC)cc2)C4=O)cc1.
What is the InChIKey of ethyl 4-[13-(4-ethoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate?
The InChIKey is VJGZSQFTKVTZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O8/c1-3-41-31(39)17-5-9-19(10-6-17)33-27(35)21-13-15-23-26-24(16-14-22(25(21)26)28(33)36)30(38)34(29(23)37)20-11-7-18(8-12-20)32(40)42-4-2/h5-16H,3-4H2,1-2H3.
What are the key properties of ethyl 4-[13-(4-ethoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate?
ethyl 4-[13-(4-ethoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate has a molecular weight of 562.53 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[13-(4-ethoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate is sourced from PubChem (CID 72941678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).