2,4-dichloro-N-[2-chloro-4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]benzamide

C31H19Cl3N2O3 — CID 2881493

About 2,4-dichloro-N-[2-chloro-4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]benzamide

2,4-dichloro-N-[2-chloro-4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]benzamide (PubChem CID 2881493) has the molecular formula C31H19Cl3N2O3 and a molecular weight of 573.86 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-chloro-4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[2-chloro-4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]benzamide
• PubChem CID: 2881493
• Molecular Formula: C31H19Cl3N2O3
• Molecular Weight: 573.86 g/mol
• Exact Mass: 572.05
• IUPAC Name: 2,4-dichloro-N-[2-chloro-4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]benzamide
• SMILES: O=C(Nc1ccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1Cl)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C31H19Cl3N2O3/c32-15-9-11-21(22(33)13-15)29(37)35-24-12-10-16(14-23(24)34)36-30(38)27-25-17-5-1-2-6-18(17)26(28(27)31(36)39)20-8-4-3-7-19(20)25/h1-14,25-28H,(H,35,37)
• InChIKey: NEIFGEBIVSJLSR-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.86
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-chloro-4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[2-chloro-4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]benzamide (CID 2881493) is 2,4-dichloro-N-[2-chloro-4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[2-chloro-4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[2-chloro-4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]benzamide is O=C(Nc1ccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1Cl)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N-[2-chloro-4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]benzamide?

The InChIKey is NEIFGEBIVSJLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19Cl3N2O3/c32-15-9-11-21(22(33)13-15)29(37)35-24-12-10-16(14-23(24)34)36-30(38)27-25-17-5-1-2-6-18(17)26(28(27)31(36)39)20-8-4-3-7-19(20)25/h1-14,25-28H,(H,35,37).

What are the key properties of 2,4-dichloro-N-[2-chloro-4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]benzamide?

2,4-dichloro-N-[2-chloro-4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]benzamide has a molecular weight of 573.86 g/mol, XLogP of 7.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[2-chloro-4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]benzamide is sourced from PubChem (CID 2881493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).