N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H19NO6 — CID 28671053

About N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 28671053) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 28671053
• Molecular Formula: C21H19NO6
• Molecular Weight: 381.38 g/mol
• Exact Mass: 381.12
• IUPAC Name: N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H19NO6/c1-25-18-5-2-13(17-7-4-15(12-23)28-17)10-16(18)22-21(24)14-3-6-19-20(11-14)27-9-8-26-19/h2-7,10-11,23H,8-9,12H2,1H3,(H,22,24)
• InChIKey: KVCZPZUQPUUJCW-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 90.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.38
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 28671053) is N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is KVCZPZUQPUUJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-25-18-5-2-13(17-7-4-15(12-23)28-17)10-16(18)22-21(24)14-3-6-19-20(11-14)27-9-8-26-19/h2-7,10-11,23H,8-9,12H2,1H3,(H,22,24).

What are the key properties of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 381.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 28671053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).