N-[2-[(2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide

C23H21Cl2N3O6 — CID 16760826

About N-[2-[(2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide

N-[2-[(2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide (PubChem CID 16760826) has the molecular formula C23H21Cl2N3O6 and a molecular weight of 506.34 g/mol. Its IUPAC name is N-[2-[(2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[(2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 16760826
• Molecular Formula: C23H21Cl2N3O6
• Molecular Weight: 506.34 g/mol
• Exact Mass: 505.08
• IUPAC Name: N-[2-[(2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc(OC)c1OC
• InChI: InChI=1S/C23H21Cl2N3O6/c1-31-19-8-13(9-20(32-2)22(19)33-3)23(30)26-12-21(29)28-27-11-15-5-7-18(34-15)16-10-14(24)4-6-17(16)25/h4-11H,12H2,1-3H3,(H,26,30)(H,28,29)/b27-11+
• InChIKey: HYMVGTKISJZLOU-LUOAPIJWSA-N
• XLogP: 4.16
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.34
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-[(2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[2-[(2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide (CID 16760826) is N-[2-[(2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[2-[(2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[2-[(2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc(OC)c1OC.

What is the InChIKey of N-[2-[(2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?

The InChIKey is HYMVGTKISJZLOU-LUOAPIJWSA-N. The full InChI is InChI=1S/C23H21Cl2N3O6/c1-31-19-8-13(9-20(32-2)22(19)33-3)23(30)26-12-21(29)28-27-11-15-5-7-18(34-15)16-10-14(24)4-6-17(16)25/h4-11H,12H2,1-3H3,(H,26,30)(H,28,29)/b27-11+.

What are the key properties of N-[2-[(2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?

N-[2-[(2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 506.34 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 16760826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).