2-(2,4-dichlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide

C20H13Cl2F3N2O3 — CID 6887769

IUPAC2-(2,4-dichlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C20H13Cl2F3N2O3/c21-14-4-6-18(16(22)9-14)29-11-19(28)27-26-10-15-5-7-17(30-15)12-2-1-3-13(8-12)20(23,24)25/h1-10H,11H2,(H,27,28)/b26-10+
InChIKeyQAZQYKOOZIKBJT-NSKAYECMSA-N
MW457.24 g/mol
LogP5.80
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide

2-(2,4-dichlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide (PubChem CID 6887769) has the molecular formula C20H13Cl2F3N2O3 and a molecular weight of 457.24 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
PubChem CID6887769
Molecular FormulaC20H13Cl2F3N2O3
Molecular Weight457.24 g/mol
Exact Mass456.03
IUPAC Name2-(2,4-dichlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C20H13Cl2F3N2O3/c21-14-4-6-18(16(22)9-14)29-11-19(28)27-26-10-15-5-7-17(30-15)12-2-1-3-13(8-12)20(23,24)25/h1-10H,11H2,(H,27,28)/b26-10+
InChIKeyQAZQYKOOZIKBJT-NSKAYECMSA-N
XLogP5.80
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 ≤ 55.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide (CID 6887769) is 2-(2,4-dichlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide is O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
The InChIKey is QAZQYKOOZIKBJT-NSKAYECMSA-N. The full InChI is InChI=1S/C20H13Cl2F3N2O3/c21-14-4-6-18(16(22)9-14)29-11-19(28)27-26-10-15-5-7-17(30-15)12-2-1-3-13(8-12)20(23,24)25/h1-10H,11H2,(H,27,28)/b26-10+.
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
2-(2,4-dichlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide has a molecular weight of 457.24 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 6887769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).