1-[(2,4-difluorophenyl)methyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1-methylurea

C21H22F2N2O3 — CID 55590356

About 1-[(2,4-difluorophenyl)methyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1-methylurea

1-[(2,4-difluorophenyl)methyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1-methylurea (PubChem CID 55590356) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1-methylurea
• PubChem CID: 55590356
• Molecular Formula: C21H22F2N2O3
• Molecular Weight: 388.41 g/mol
• Exact Mass: 388.16
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1-methylurea
• SMILES: CCOc1cccc2cc(C(C)NC(=O)N(C)Cc3ccc(F)cc3F)oc12
• InChI: InChI=1S/C21H22F2N2O3/c1-4-27-18-7-5-6-14-10-19(28-20(14)18)13(2)24-21(26)25(3)12-15-8-9-16(22)11-17(15)23/h5-11,13H,4,12H2,1-3H3,(H,24,26)
• InChIKey: DQVOQNWQGDTSLO-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.41
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1-methylurea?

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1-methylurea (CID 55590356) is 1-[(2,4-difluorophenyl)methyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1-methylurea.

What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1-methylurea?

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1-methylurea is CCOc1cccc2cc(C(C)NC(=O)N(C)Cc3ccc(F)cc3F)oc12.

What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1-methylurea?

The InChIKey is DQVOQNWQGDTSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-4-27-18-7-5-6-14-10-19(28-20(14)18)13(2)24-21(26)25(3)12-15-8-9-16(22)11-17(15)23/h5-11,13H,4,12H2,1-3H3,(H,24,26).

What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1-methylurea?

1-[(2,4-difluorophenyl)methyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1-methylurea has a molecular weight of 388.41 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorophenyl)methyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1-methylurea is sourced from PubChem (CID 55590356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).