N-[(Z)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(2,5-dichlorophenoxy)acetamide

C20H15Cl3N2O4 — CID 50929978

About N-[(Z)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(2,5-dichlorophenoxy)acetamide

N-[(Z)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(2,5-dichlorophenoxy)acetamide (PubChem CID 50929978) has the molecular formula C20H15Cl3N2O4 and a molecular weight of 453.71 g/mol. Its IUPAC name is N-[(Z)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(2,5-dichlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(2,5-dichlorophenoxy)acetamide
• PubChem CID: 50929978
• Molecular Formula: C20H15Cl3N2O4
• Molecular Weight: 453.71 g/mol
• Exact Mass: 452.01
• IUPAC Name: N-[(Z)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(2,5-dichlorophenoxy)acetamide
• SMILES: COc1ccc(-c2ccc(/C=N\NC(=O)COc3cc(Cl)ccc3Cl)o2)cc1Cl
• InChI: InChI=1S/C20H15Cl3N2O4/c1-27-18-6-2-12(8-16(18)23)17-7-4-14(29-17)10-24-25-20(26)11-28-19-9-13(21)3-5-15(19)22/h2-10H,11H2,1H3,(H,25,26)/b24-10-
• InChIKey: HCVIDCMLTCCFMJ-VROXFSQNSA-N
• XLogP: 5.44
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.71
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(2,5-dichlorophenoxy)acetamide?

The IUPAC name of N-[(Z)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(2,5-dichlorophenoxy)acetamide (CID 50929978) is N-[(Z)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(2,5-dichlorophenoxy)acetamide.

What is the SMILES notation for N-[(Z)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(2,5-dichlorophenoxy)acetamide?

The canonical SMILES for N-[(Z)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(2,5-dichlorophenoxy)acetamide is COc1ccc(-c2ccc(/C=N\NC(=O)COc3cc(Cl)ccc3Cl)o2)cc1Cl.

What is the InChIKey of N-[(Z)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(2,5-dichlorophenoxy)acetamide?

The InChIKey is HCVIDCMLTCCFMJ-VROXFSQNSA-N. The full InChI is InChI=1S/C20H15Cl3N2O4/c1-27-18-6-2-12(8-16(18)23)17-7-4-14(29-17)10-24-25-20(26)11-28-19-9-13(21)3-5-15(19)22/h2-10H,11H2,1H3,(H,25,26)/b24-10-.

What are the key properties of N-[(Z)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(2,5-dichlorophenoxy)acetamide?

N-[(Z)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(2,5-dichlorophenoxy)acetamide has a molecular weight of 453.71 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2-(2,5-dichlorophenoxy)acetamide is sourced from PubChem (CID 50929978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).