11-(2,4-dichlorobenzoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C31H20Cl2N2O3 — CID 3737583

About 11-(2,4-dichlorobenzoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

11-(2,4-dichlorobenzoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 3737583) has the molecular formula C31H20Cl2N2O3 and a molecular weight of 539.42 g/mol. Its IUPAC name is 11-(2,4-dichlorobenzoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: 11-(2,4-dichlorobenzoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 3737583
• Molecular Formula: C31H20Cl2N2O3
• Molecular Weight: 539.42 g/mol
• Exact Mass: 538.09
• IUPAC Name: 11-(2,4-dichlorobenzoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: O=C(c1ccc(Cl)cc1Cl)C1C2C(=O)N(c3ccc4ccccc4c3)C(=O)C2C2c3ccccc3C=CN12
• InChI: InChI=1S/C31H20Cl2N2O3/c32-20-10-12-23(24(33)16-20)29(36)28-26-25(27-22-8-4-3-6-18(22)13-14-34(27)28)30(37)35(31(26)38)21-11-9-17-5-1-2-7-19(17)15-21/h1-16,25-28H
• InChIKey: HQIDNXMJBBTGAT-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.42
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(2,4-dichlorobenzoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of 11-(2,4-dichlorobenzoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 3737583) is 11-(2,4-dichlorobenzoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

What is the SMILES notation for 11-(2,4-dichlorobenzoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for 11-(2,4-dichlorobenzoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccc(Cl)cc1Cl)C1C2C(=O)N(c3ccc4ccccc4c3)C(=O)C2C2c3ccccc3C=CN12.

What is the InChIKey of 11-(2,4-dichlorobenzoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is HQIDNXMJBBTGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20Cl2N2O3/c32-20-10-12-23(24(33)16-20)29(36)28-26-25(27-22-8-4-3-6-18(22)13-14-34(27)28)30(37)35(31(26)38)21-11-9-17-5-1-2-7-19(17)15-21/h1-16,25-28H.

What are the key properties of 11-(2,4-dichlorobenzoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

11-(2,4-dichlorobenzoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 539.42 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,4-dichlorobenzoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 3737583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).