1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol

C26H29ClN2O5 — CID 46014472

About 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol

1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol (PubChem CID 46014472) has the molecular formula C26H29ClN2O5 and a molecular weight of 484.98 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
• PubChem CID: 46014472
• Molecular Formula: C26H29ClN2O5
• Molecular Weight: 484.98 g/mol
• Exact Mass: 484.18
• IUPAC Name: 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
• SMILES: COc1cccc(CN(CC(O)COCc2ccco2)CC2CC(c3ccc(Cl)cc3)=NO2)c1
• InChI: InChI=1S/C26H29ClN2O5/c1-31-23-5-2-4-19(12-23)14-29(15-22(30)17-32-18-24-6-3-11-33-24)16-25-13-26(28-34-25)20-7-9-21(27)10-8-20/h2-12,22,25,30H,13-18H2,1H3
• InChIKey: WBUJKHZCDHZZOY-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 76.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.98
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?

The IUPAC name of 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol (CID 46014472) is 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol.

What is the SMILES notation for 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?

The canonical SMILES for 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol is COc1cccc(CN(CC(O)COCc2ccco2)CC2CC(c3ccc(Cl)cc3)=NO2)c1.

What is the InChIKey of 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?

The InChIKey is WBUJKHZCDHZZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O5/c1-31-23-5-2-4-19(12-23)14-29(15-22(30)17-32-18-24-6-3-11-33-24)16-25-13-26(28-34-25)20-7-9-21(27)10-8-20/h2-12,22,25,30H,13-18H2,1H3.

What are the key properties of 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?

1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol has a molecular weight of 484.98 g/mol, XLogP of 4.51, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 46014472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).