2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide

C26H24Cl3NO4S — CID 18818114

About 2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide

2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 18818114) has the molecular formula C26H24Cl3NO4S and a molecular weight of 552.91 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
• PubChem CID: 18818114
• Molecular Formula: C26H24Cl3NO4S
• Molecular Weight: 552.91 g/mol
• Exact Mass: 551.05
• IUPAC Name: 2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
• SMILES: CC(Oc1ccccc1Cl)C(=O)N(Cc1ccc(-c2ccc(Cl)cc2Cl)cc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C26H24Cl3NO4S/c1-17(34-25-5-3-2-4-23(25)28)26(31)30(21-12-13-35(32,33)16-21)15-18-6-8-19(9-7-18)22-11-10-20(27)14-24(22)29/h2-11,14,17,21H,12-13,15-16H2,1H3
• InChIKey: IGJVGIAGUYRZBH-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.91
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide?

The IUPAC name of 2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 18818114) is 2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide.

What is the SMILES notation for 2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide?

The canonical SMILES for 2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide is CC(Oc1ccccc1Cl)C(=O)N(Cc1ccc(-c2ccc(Cl)cc2Cl)cc1)C1CCS(=O)(=O)C1.

What is the InChIKey of 2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide?

The InChIKey is IGJVGIAGUYRZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl3NO4S/c1-17(34-25-5-3-2-4-23(25)28)26(31)30(21-12-13-35(32,33)16-21)15-18-6-8-19(9-7-18)22-11-10-20(27)14-24(22)29/h2-11,14,17,21H,12-13,15-16H2,1H3.

What are the key properties of 2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide?

2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 552.91 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 18818114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).