1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol

C28H30F2N2O3 — CID 46014219

About 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol

1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 46014219) has the molecular formula C28H30F2N2O3 and a molecular weight of 480.56 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
• PubChem CID: 46014219
• Molecular Formula: C28H30F2N2O3
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.22
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
• SMILES: Cc1ccccc1OCC(O)CN(Cc1ccc(F)cc1F)CC1CC(c2ccccc2C)=NO1
• InChI: InChI=1S/C28H30F2N2O3/c1-19-7-3-5-9-25(19)27-14-24(35-31-27)17-32(15-21-11-12-22(29)13-26(21)30)16-23(33)18-34-28-10-6-4-8-20(28)2/h3-13,23-24,33H,14-18H2,1-2H3
• InChIKey: ZCODKKIEKXSGGA-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

The IUPAC name of 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol (CID 46014219) is 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OCC(O)CN(Cc1ccc(F)cc1F)CC1CC(c2ccccc2C)=NO1.

What is the InChIKey of 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

The InChIKey is ZCODKKIEKXSGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O3/c1-19-7-3-5-9-25(19)27-14-24(35-31-27)17-32(15-21-11-12-22(29)13-26(21)30)16-23(33)18-34-28-10-6-4-8-20(28)2/h3-13,23-24,33H,14-18H2,1-2H3.

What are the key properties of 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 480.56 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 46014219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).