1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea

C24H22F2N2O4 — CID 46286156

About 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea

1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 46286156) has the molecular formula C24H22F2N2O4 and a molecular weight of 440.45 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea
• PubChem CID: 46286156
• Molecular Formula: C24H22F2N2O4
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.15
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea
• SMILES: COc1ccc(CC(Cc2ccc3c(c2)OCO3)NC(=O)Nc2ccc(F)cc2F)cc1
• InChI: InChI=1S/C24H22F2N2O4/c1-30-19-6-2-15(3-7-19)10-18(11-16-4-9-22-23(12-16)32-14-31-22)27-24(29)28-21-8-5-17(25)13-20(21)26/h2-9,12-13,18H,10-11,14H2,1H3,(H2,27,28,29)
• InChIKey: VMBLOOIZZMSCGB-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea (CID 46286156) is 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea is COc1ccc(CC(Cc2ccc3c(c2)OCO3)NC(=O)Nc2ccc(F)cc2F)cc1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea?

The InChIKey is VMBLOOIZZMSCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O4/c1-30-19-6-2-15(3-7-19)10-18(11-16-4-9-22-23(12-16)32-14-31-22)27-24(29)28-21-8-5-17(25)13-20(21)26/h2-9,12-13,18H,10-11,14H2,1H3,(H2,27,28,29).

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea?

1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 440.45 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 46286156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).