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

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

[(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(4-chlorophenyl)sulfonylcarbamate;dihydrate (PubChem CID 86617742) has the molecular formula C25H25Cl2F3N2O9S and a molecular weight of 657.45 g/mol. Its IUPAC name is [(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(4-chlorophenyl)sulfonylcarbamate;dihydrate.

Molecular Properties

Compound Name	[(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(4-chlorophenyl)sulfonylcarbamate;dihydrate
PubChem CID	86617742
Molecular Formula	C25H25Cl2F3N2O9S
Molecular Weight	657.45 g/mol
Exact Mass	656.06
IUPAC Name	[(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(4-chlorophenyl)sulfonylcarbamate;dihydrate
SMILES	COCCOc1ccc(/C=C/COC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1.O.O
InChI	InChI=1S/C25H21Cl2F3N2O7S.2H2O/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);2*1H2/b3-2+;;
InChIKey	CYOAAQIWOZXFND-WTVBWJGASA-N
XLogP	4.70
TPSA	176.05 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.45
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(4-chlorophenyl)sulfonylcarbamate;dihydrate (CID 86617742) is [(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(4-chlorophenyl)sulfonylcarbamate;dihydrate.

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

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

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

The InChIKey is CYOAAQIWOZXFND-WTVBWJGASA-N. The full InChI is InChI=1S/C25H21Cl2F3N2O7S.2H2O/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);2*1H2/b3-2+;;.

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

[(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(4-chlorophenyl)sulfonylcarbamate;dihydrate has a molecular weight of 657.45 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(4-chlorophenyl)sulfonylcarbamate;dihydrate is sourced from PubChem (CID 86617742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).