5-[(2,4-dichlorophenoxy)methyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]furan-2-carboxamide

C20H13Cl2F3N2O3 — CID 3344180

IUPAC5-[(2,4-dichlorophenoxy)methyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]furan-2-carboxamide
SMILESO=C(NN=Cc1ccc(C(F)(F)F)cc1)c1ccc(COc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C20H13Cl2F3N2O3/c21-14-5-7-17(16(22)9-14)29-11-15-6-8-18(30-15)19(28)27-26-10-12-1-3-13(4-2-12)20(23,24)25/h1-10H,11H2,(H,27,28)
InChIKeyJLFVCDBDXQLBDS-UHFFFAOYSA-N
MW457.24 g/mol
LogP5.95
Rot. Bonds6

About 5-[(2,4-dichlorophenoxy)methyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]furan-2-carboxamide

5-[(2,4-dichlorophenoxy)methyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]furan-2-carboxamide (PubChem CID 3344180) has the molecular formula C20H13Cl2F3N2O3 and a molecular weight of 457.24 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenoxy)methyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2,4-dichlorophenoxy)methyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]furan-2-carboxamide
PubChem CID3344180
Molecular FormulaC20H13Cl2F3N2O3
Molecular Weight457.24 g/mol
Exact Mass456.03
IUPAC Name5-[(2,4-dichlorophenoxy)methyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]furan-2-carboxamide
SMILESO=C(NN=Cc1ccc(C(F)(F)F)cc1)c1ccc(COc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C20H13Cl2F3N2O3/c21-14-5-7-17(16(22)9-14)29-11-15-6-8-18(30-15)19(28)27-26-10-12-1-3-13(4-2-12)20(23,24)25/h1-10H,11H2,(H,27,28)
InChIKeyJLFVCDBDXQLBDS-UHFFFAOYSA-N
XLogP5.95
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.24
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(2,4-dichlorophenoxy)methyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]furan-2-carboxamide 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 5-[(2,4-dichlorophenoxy)methyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-[(2,4-dichlorophenoxy)methyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]furan-2-carboxamide (CID 3344180) is 5-[(2,4-dichlorophenoxy)methyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-[(2,4-dichlorophenoxy)methyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-[(2,4-dichlorophenoxy)methyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]furan-2-carboxamide is O=C(NN=Cc1ccc(C(F)(F)F)cc1)c1ccc(COc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 5-[(2,4-dichlorophenoxy)methyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]furan-2-carboxamide?
The InChIKey is JLFVCDBDXQLBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N2O3/c21-14-5-7-17(16(22)9-14)29-11-15-6-8-18(30-15)19(28)27-26-10-12-1-3-13(4-2-12)20(23,24)25/h1-10H,11H2,(H,27,28).
What are the key properties of 5-[(2,4-dichlorophenoxy)methyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]furan-2-carboxamide?
5-[(2,4-dichlorophenoxy)methyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]furan-2-carboxamide has a molecular weight of 457.24 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenoxy)methyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 3344180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).