2,3-dichloro-4-[(3E)-3-hydroxyimino-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenol

C20H14Cl2F3NO2S — CID 89260525

IUPAC2,3-dichloro-4-[(3E)-3-hydroxyimino-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenol
SMILESO/N=C(\CCc1ccc(O)c(Cl)c1Cl)c1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C20H14Cl2F3NO2S/c21-18-12(4-8-15(27)19(18)22)3-7-14(26-28)17-10-9-16(29-17)11-1-5-13(6-2-11)20(23,24)25/h1-2,4-6,8-10,27-28H,3,7H2/b26-14+
InChIKeyXRBNEQBHWAYSDT-VULFUBBASA-N
MW460.30 g/mol
LogP7.26
Rot. Bonds5

About 2,3-dichloro-4-[(3E)-3-hydroxyimino-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenol

2,3-dichloro-4-[(3E)-3-hydroxyimino-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenol (PubChem CID 89260525) has the molecular formula C20H14Cl2F3NO2S and a molecular weight of 460.30 g/mol. Its IUPAC name is 2,3-dichloro-4-[(3E)-3-hydroxyimino-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenol.

Molecular Properties

Compound Name2,3-dichloro-4-[(3E)-3-hydroxyimino-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenol
PubChem CID89260525
Molecular FormulaC20H14Cl2F3NO2S
Molecular Weight460.30 g/mol
Exact Mass459.01
IUPAC Name2,3-dichloro-4-[(3E)-3-hydroxyimino-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenol
SMILESO/N=C(\CCc1ccc(O)c(Cl)c1Cl)c1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C20H14Cl2F3NO2S/c21-18-12(4-8-15(27)19(18)22)3-7-14(26-28)17-10-9-16(29-17)11-1-5-13(6-2-11)20(23,24)25/h1-2,4-6,8-10,27-28H,3,7H2/b26-14+
InChIKeyXRBNEQBHWAYSDT-VULFUBBASA-N
XLogP7.26
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.30
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,3-dichloro-4-[(3E)-3-hydroxyimino-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenol 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 2,3-dichloro-4-[(3E)-3-hydroxyimino-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenol?
The IUPAC name of 2,3-dichloro-4-[(3E)-3-hydroxyimino-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenol (CID 89260525) is 2,3-dichloro-4-[(3E)-3-hydroxyimino-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenol.
What is the SMILES notation for 2,3-dichloro-4-[(3E)-3-hydroxyimino-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenol?
The canonical SMILES for 2,3-dichloro-4-[(3E)-3-hydroxyimino-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenol is O/N=C(\CCc1ccc(O)c(Cl)c1Cl)c1ccc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 2,3-dichloro-4-[(3E)-3-hydroxyimino-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenol?
The InChIKey is XRBNEQBHWAYSDT-VULFUBBASA-N. The full InChI is InChI=1S/C20H14Cl2F3NO2S/c21-18-12(4-8-15(27)19(18)22)3-7-14(26-28)17-10-9-16(29-17)11-1-5-13(6-2-11)20(23,24)25/h1-2,4-6,8-10,27-28H,3,7H2/b26-14+.
What are the key properties of 2,3-dichloro-4-[(3E)-3-hydroxyimino-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenol?
2,3-dichloro-4-[(3E)-3-hydroxyimino-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenol has a molecular weight of 460.30 g/mol, XLogP of 7.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-[(3E)-3-hydroxyimino-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenol is sourced from PubChem (CID 89260525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).