N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H17ClN2O5 — CID 2837251

About N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2837251) has the molecular formula C21H17ClN2O5 and a molecular weight of 412.83 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 2837251
• Molecular Formula: C21H17ClN2O5
• Molecular Weight: 412.83 g/mol
• Exact Mass: 412.08
• IUPAC Name: N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1ccc(-c2ccc(C=NNC(=O)C3COc4ccccc4O3)o2)cc1Cl
• InChI: InChI=1S/C21H17ClN2O5/c1-26-17-8-6-13(10-15(17)22)16-9-7-14(28-16)11-23-24-21(25)20-12-27-18-4-2-3-5-19(18)29-20/h2-11,20H,12H2,1H3,(H,24,25)
• InChIKey: DYWCHJYHKHJTKH-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 82.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.83
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2837251) is N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(-c2ccc(C=NNC(=O)C3COc4ccccc4O3)o2)cc1Cl.

What is the InChIKey of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is DYWCHJYHKHJTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5/c1-26-17-8-6-13(10-15(17)22)16-9-7-14(28-16)11-23-24-21(25)20-12-27-18-4-2-3-5-19(18)29-20/h2-11,20H,12H2,1H3,(H,24,25).

What are the key properties of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 412.83 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2837251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).