3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl N-(4-chlorophenyl)sulfonylcarbamate

C25H21Cl2F3N2O7S — CID 91059040

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl N-(4-chlorophenyl)sulfonylcarbamate

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl N-(4-chlorophenyl)sulfonylcarbamate (PubChem CID 91059040) has the molecular formula C25H21Cl2F3N2O7S and a molecular weight of 621.42 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl N-(4-chlorophenyl)sulfonylcarbamate.

Molecular Properties

• Compound Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl N-(4-chlorophenyl)sulfonylcarbamate
• PubChem CID: 91059040
• Molecular Formula: C25H21Cl2F3N2O7S
• Molecular Weight: 621.42 g/mol
• Exact Mass: 620.04
• IUPAC Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl N-(4-chlorophenyl)sulfonylcarbamate
• SMILES: COCCOc1ccc(C=CCOC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
• InChI: InChI=1S/C25H21Cl2F3N2O7S/c1-36-11-12-37-19-7-4-16(22(14-19)39-23-21(27)13-17(15-31-23)25(28,29)30)3-2-10-38-24(33)32-40(34,35)20-8-5-18(26)6-9-20/h2-9,13-15H,10-12H2,1H3,(H,32,33)
• InChIKey: XLWOVJFFVREACS-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.42
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl N-(4-chlorophenyl)sulfonylcarbamate?

The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl N-(4-chlorophenyl)sulfonylcarbamate (CID 91059040) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl N-(4-chlorophenyl)sulfonylcarbamate.

What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl N-(4-chlorophenyl)sulfonylcarbamate?

The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl N-(4-chlorophenyl)sulfonylcarbamate is COCCOc1ccc(C=CCOC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1.

What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl N-(4-chlorophenyl)sulfonylcarbamate?

The InChIKey is XLWOVJFFVREACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N2O7S/c1-36-11-12-37-19-7-4-16(22(14-19)39-23-21(27)13-17(15-31-23)25(28,29)30)3-2-10-38-24(33)32-40(34,35)20-8-5-18(26)6-9-20/h2-9,13-15H,10-12H2,1H3,(H,32,33).

What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl N-(4-chlorophenyl)sulfonylcarbamate?

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl N-(4-chlorophenyl)sulfonylcarbamate has a molecular weight of 621.42 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl N-(4-chlorophenyl)sulfonylcarbamate is sourced from PubChem (CID 91059040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).