2-[10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

C26H18ClN3O4 — CID 4868755

About 2-[10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

2-[10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid (PubChem CID 4868755) has the molecular formula C26H18ClN3O4 and a molecular weight of 471.90 g/mol. Its IUPAC name is 2-[10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
• PubChem CID: 4868755
• Molecular Formula: C26H18ClN3O4
• Molecular Weight: 471.90 g/mol
• Exact Mass: 471.10
• IUPAC Name: 2-[10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
• SMILES: O=C(O)c1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3cccc(Cl)c3)N2C1=O
• InChI: InChI=1S/C26H18ClN3O4/c27-15-7-5-6-14(12-15)23-22-18(16-8-1-3-10-19(16)28-22)13-21-24(31)30(26(34)29(21)23)20-11-4-2-9-17(20)25(32)33/h1-12,21,23,28H,13H2,(H,32,33)
• InChIKey: SHMQLCFNRHPQHR-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 93.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.90
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid?

The IUPAC name of 2-[10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid (CID 4868755) is 2-[10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid.

What is the SMILES notation for 2-[10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid?

The canonical SMILES for 2-[10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid is O=C(O)c1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3cccc(Cl)c3)N2C1=O.

What is the InChIKey of 2-[10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid?

The InChIKey is SHMQLCFNRHPQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O4/c27-15-7-5-6-14(12-15)23-22-18(16-8-1-3-10-19(16)28-22)13-21-24(31)30(26(34)29(21)23)20-11-4-2-9-17(20)25(32)33/h1-12,21,23,28H,13H2,(H,32,33).

What are the key properties of 2-[10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid?

2-[10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid has a molecular weight of 471.90 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid is sourced from PubChem (CID 4868755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).