4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(1,1-dioxothietan-3-yl)-2-methoxybenzamide

C21H17Cl2F4NO4S — CID 89309761

IUPAC4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(1,1-dioxothietan-3-yl)-2-methoxybenzamide
SMILESCOc1cc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)NC1CS(=O)(=O)C1
InChIInChI=1S/C21H17Cl2F4NO4S/c1-32-18-6-11(2-4-14(18)20(29)28-13-9-33(30,31)10-13)3-5-15(21(25,26)27)12-7-16(22)19(24)17(23)8-12/h2-8,13,15H,9-10H2,1H3,(H,28,29)/b5-3+
InChIKeyVDUOPNBUWCQARQ-HWKANZROSA-N
MW526.34 g/mol
LogP5.03
Rot. Bonds6

About 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(1,1-dioxothietan-3-yl)-2-methoxybenzamide

4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(1,1-dioxothietan-3-yl)-2-methoxybenzamide (PubChem CID 89309761) has the molecular formula C21H17Cl2F4NO4S and a molecular weight of 526.34 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(1,1-dioxothietan-3-yl)-2-methoxybenzamide.

Molecular Properties

Compound Name4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(1,1-dioxothietan-3-yl)-2-methoxybenzamide
PubChem CID89309761
Molecular FormulaC21H17Cl2F4NO4S
Molecular Weight526.34 g/mol
Exact Mass525.02
IUPAC Name4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(1,1-dioxothietan-3-yl)-2-methoxybenzamide
SMILESCOc1cc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)NC1CS(=O)(=O)C1
InChIInChI=1S/C21H17Cl2F4NO4S/c1-32-18-6-11(2-4-14(18)20(29)28-13-9-33(30,31)10-13)3-5-15(21(25,26)27)12-7-16(22)19(24)17(23)8-12/h2-8,13,15H,9-10H2,1H3,(H,28,29)/b5-3+
InChIKeyVDUOPNBUWCQARQ-HWKANZROSA-N
XLogP5.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.34
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(1,1-dioxothietan-3-yl)-2-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(1,1-dioxothietan-3-yl)-2-methoxybenzamide?
The IUPAC name of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(1,1-dioxothietan-3-yl)-2-methoxybenzamide (CID 89309761) is 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(1,1-dioxothietan-3-yl)-2-methoxybenzamide.
What is the SMILES notation for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(1,1-dioxothietan-3-yl)-2-methoxybenzamide?
The canonical SMILES for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(1,1-dioxothietan-3-yl)-2-methoxybenzamide is COc1cc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)NC1CS(=O)(=O)C1.
What is the InChIKey of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(1,1-dioxothietan-3-yl)-2-methoxybenzamide?
The InChIKey is VDUOPNBUWCQARQ-HWKANZROSA-N. The full InChI is InChI=1S/C21H17Cl2F4NO4S/c1-32-18-6-11(2-4-14(18)20(29)28-13-9-33(30,31)10-13)3-5-15(21(25,26)27)12-7-16(22)19(24)17(23)8-12/h2-8,13,15H,9-10H2,1H3,(H,28,29)/b5-3+.
What are the key properties of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(1,1-dioxothietan-3-yl)-2-methoxybenzamide?
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(1,1-dioxothietan-3-yl)-2-methoxybenzamide has a molecular weight of 526.34 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(1,1-dioxothietan-3-yl)-2-methoxybenzamide is sourced from PubChem (CID 89309761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).