2,2-dichloro-3-(3,5-dichlorophenyl)-N-[3-[2-(4-fluorophenyl)acetyl]-4-formylphenyl]cyclopropane-1-carboxamide

C25H16Cl4FNO3 — CID 160756230

About 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[3-[2-(4-fluorophenyl)acetyl]-4-formylphenyl]cyclopropane-1-carboxamide

2,2-dichloro-3-(3,5-dichlorophenyl)-N-[3-[2-(4-fluorophenyl)acetyl]-4-formylphenyl]cyclopropane-1-carboxamide (PubChem CID 160756230) has the molecular formula C25H16Cl4FNO3 and a molecular weight of 539.22 g/mol. Its IUPAC name is 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[3-[2-(4-fluorophenyl)acetyl]-4-formylphenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[3-[2-(4-fluorophenyl)acetyl]-4-formylphenyl]cyclopropane-1-carboxamide
• PubChem CID: 160756230
• Molecular Formula: C25H16Cl4FNO3
• Molecular Weight: 539.22 g/mol
• Exact Mass: 536.99
• IUPAC Name: 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[3-[2-(4-fluorophenyl)acetyl]-4-formylphenyl]cyclopropane-1-carboxamide
• SMILES: O=Cc1ccc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)cc1C(=O)Cc1ccc(F)cc1
• InChI: InChI=1S/C25H16Cl4FNO3/c26-16-8-15(9-17(27)10-16)22-23(25(22,28)29)24(34)31-19-6-3-14(12-32)20(11-19)21(33)7-13-1-4-18(30)5-2-13/h1-6,8-12,22-23H,7H2,(H,31,34)
• InChIKey: RXLXAPCWWDJEIK-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.22
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[3-[2-(4-fluorophenyl)acetyl]-4-formylphenyl]cyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[3-[2-(4-fluorophenyl)acetyl]-4-formylphenyl]cyclopropane-1-carboxamide (CID 160756230) is 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[3-[2-(4-fluorophenyl)acetyl]-4-formylphenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[3-[2-(4-fluorophenyl)acetyl]-4-formylphenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[3-[2-(4-fluorophenyl)acetyl]-4-formylphenyl]cyclopropane-1-carboxamide is O=Cc1ccc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)cc1C(=O)Cc1ccc(F)cc1.

What is the InChIKey of 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[3-[2-(4-fluorophenyl)acetyl]-4-formylphenyl]cyclopropane-1-carboxamide?

The InChIKey is RXLXAPCWWDJEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl4FNO3/c26-16-8-15(9-17(27)10-16)22-23(25(22,28)29)24(34)31-19-6-3-14(12-32)20(11-19)21(33)7-13-1-4-18(30)5-2-13/h1-6,8-12,22-23H,7H2,(H,31,34).

What are the key properties of 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[3-[2-(4-fluorophenyl)acetyl]-4-formylphenyl]cyclopropane-1-carboxamide?

2,2-dichloro-3-(3,5-dichlorophenyl)-N-[3-[2-(4-fluorophenyl)acetyl]-4-formylphenyl]cyclopropane-1-carboxamide has a molecular weight of 539.22 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[3-[2-(4-fluorophenyl)acetyl]-4-formylphenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 160756230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).