4-[13-(4-formyloxyphenyl)-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]benzoic acid

C28H14N2O8 — CID 58301299

About 4-[13-(4-formyloxyphenyl)-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]benzoic acid

4-[13-(4-formyloxyphenyl)-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]benzoic acid (PubChem CID 58301299) has the molecular formula C28H14N2O8 and a molecular weight of 506.43 g/mol. Its IUPAC name is 4-[13-(4-formyloxyphenyl)-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]benzoic acid.

Molecular Properties

• Compound Name: 4-[13-(4-formyloxyphenyl)-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]benzoic acid
• PubChem CID: 58301299
• Molecular Formula: C28H14N2O8
• Molecular Weight: 506.43 g/mol
• Exact Mass: 506.08
• IUPAC Name: 4-[13-(4-formyloxyphenyl)-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]benzoic acid
• SMILES: O=COc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C(=O)O)cc2)C4=O)cc1
• InChI: InChI=1S/C28H14N2O8/c31-13-38-17-7-5-16(6-8-17)30-26(34)20-11-9-18-22-19(10-12-21(23(20)22)27(30)35)25(33)29(24(18)32)15-3-1-14(2-4-15)28(36)37/h1-13H,(H,36,37)
• InChIKey: VMDDYIRMHSSZFK-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 138.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.43
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[13-(4-formyloxyphenyl)-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]benzoic acid?

The IUPAC name of 4-[13-(4-formyloxyphenyl)-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]benzoic acid (CID 58301299) is 4-[13-(4-formyloxyphenyl)-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]benzoic acid.

What is the SMILES notation for 4-[13-(4-formyloxyphenyl)-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]benzoic acid?

The canonical SMILES for 4-[13-(4-formyloxyphenyl)-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]benzoic acid is O=COc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C(=O)O)cc2)C4=O)cc1.

What is the InChIKey of 4-[13-(4-formyloxyphenyl)-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]benzoic acid?

The InChIKey is VMDDYIRMHSSZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N2O8/c31-13-38-17-7-5-16(6-8-17)30-26(34)20-11-9-18-22-19(10-12-21(23(20)22)27(30)35)25(33)29(24(18)32)15-3-1-14(2-4-15)28(36)37/h1-13H,(H,36,37).

What are the key properties of 4-[13-(4-formyloxyphenyl)-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]benzoic acid?

4-[13-(4-formyloxyphenyl)-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]benzoic acid has a molecular weight of 506.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-(4-formyloxyphenyl)-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]benzoic acid is sourced from PubChem (CID 58301299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).