2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide

C23H15Cl5N4O2 — CID 138546105

About 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide (PubChem CID 138546105) has the molecular formula C23H15Cl5N4O2 and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
• PubChem CID: 138546105
• Molecular Formula: C23H15Cl5N4O2
• Molecular Weight: 556.66 g/mol
• Exact Mass: 553.96
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
• SMILES: O=C(N/N=C/c1ccccn1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C23H15Cl5N4O2/c24-13-7-12(8-14(25)9-13)19-20(23(19,27)28)22(34)31-15-4-5-18(26)17(10-15)21(33)32-30-11-16-3-1-2-6-29-16/h1-11,19-20H,(H,31,34)(H,32,33)/b30-11+
• InChIKey: PEDHMKBGAVNKGR-KNBZMSCYSA-N
• XLogP: 6.33
• TPSA: 83.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide (CID 138546105) is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide.

What is the SMILES notation for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide?

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide is O=C(N/N=C/c1ccccn1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide?

The InChIKey is PEDHMKBGAVNKGR-KNBZMSCYSA-N. The full InChI is InChI=1S/C23H15Cl5N4O2/c24-13-7-12(8-14(25)9-13)19-20(23(19,27)28)22(34)31-15-4-5-18(26)17(10-15)21(33)32-30-11-16-3-1-2-6-29-16/h1-11,19-20H,(H,31,34)(H,32,33)/b30-11+.

What are the key properties of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide?

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide has a molecular weight of 556.66 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 138546105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).