[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

C21H22N2O7 — CID 2637498

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (PubChem CID 2637498) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.

Molecular Properties

• Compound Name: [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
• PubChem CID: 2637498
• Molecular Formula: C21H22N2O7
• Molecular Weight: 414.41 g/mol
• Exact Mass: 414.14
• IUPAC Name: [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OCC(=O)NCc2ccco2)ccc1OCc1c(C)noc1C
• InChI: InChI=1S/C21H22N2O7/c1-13-17(14(2)30-23-13)11-28-18-7-6-15(9-19(18)26-3)21(25)29-12-20(24)22-10-16-5-4-8-27-16/h4-9H,10-12H2,1-3H3,(H,22,24)
• InChIKey: PWSSXCIUWXIZBE-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.41
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?

The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (CID 2637498) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.

What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?

The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)NCc2ccco2)ccc1OCc1c(C)noc1C.

What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?

The InChIKey is PWSSXCIUWXIZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-13-17(14(2)30-23-13)11-28-18-7-6-15(9-19(18)26-3)21(25)29-12-20(24)22-10-16-5-4-8-27-16/h4-9H,10-12H2,1-3H3,(H,22,24).

What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?

[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate has a molecular weight of 414.41 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 2637498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).