N-[3-(6-acetamidohexanoyl)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

C24H23Cl5N2O3 — CID 157325214

About N-[3-(6-acetamidohexanoyl)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

N-[3-(6-acetamidohexanoyl)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 157325214) has the molecular formula C24H23Cl5N2O3 and a molecular weight of 564.72 g/mol. Its IUPAC name is N-[3-(6-acetamidohexanoyl)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(6-acetamidohexanoyl)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 157325214
• Molecular Formula: C24H23Cl5N2O3
• Molecular Weight: 564.72 g/mol
• Exact Mass: 562.02
• IUPAC Name: N-[3-(6-acetamidohexanoyl)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: CC(=O)NCCCCCC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C24H23Cl5N2O3/c1-13(32)30-8-4-2-3-5-20(33)18-12-17(6-7-19(18)27)31-23(34)22-21(24(22,28)29)14-9-15(25)11-16(26)10-14/h6-7,9-12,21-22H,2-5,8H2,1H3,(H,30,32)(H,31,34)
• InChIKey: BEQDLOXCLZUBKQ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-acetamidohexanoyl)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[3-(6-acetamidohexanoyl)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 157325214) is N-[3-(6-acetamidohexanoyl)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[3-(6-acetamidohexanoyl)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[3-(6-acetamidohexanoyl)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is CC(=O)NCCCCCC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of N-[3-(6-acetamidohexanoyl)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The InChIKey is BEQDLOXCLZUBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl5N2O3/c1-13(32)30-8-4-2-3-5-20(33)18-12-17(6-7-19(18)27)31-23(34)22-21(24(22,28)29)14-9-15(25)11-16(26)10-14/h6-7,9-12,21-22H,2-5,8H2,1H3,(H,30,32)(H,31,34).

What are the key properties of N-[3-(6-acetamidohexanoyl)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

N-[3-(6-acetamidohexanoyl)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 564.72 g/mol, XLogP of 7.05, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-acetamidohexanoyl)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 157325214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).