[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

C31H30Cl3N3O4 — CID 98379527

About [4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (PubChem CID 98379527) has the molecular formula C31H30Cl3N3O4 and a molecular weight of 614.96 g/mol. Its IUPAC name is [4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
• PubChem CID: 98379527
• Molecular Formula: C31H30Cl3N3O4
• Molecular Weight: 614.96 g/mol
• Exact Mass: 613.13
• IUPAC Name: [4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
• SMILES: COc1cccc([C@H](CN2CCN(C(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)CC2)OCc2cccc(Cl)c2)c1
• InChI: InChI=1S/C31H30Cl3N3O4/c1-20-28(30(35-41-20)29-25(33)10-5-11-26(29)34)31(38)37-14-12-36(13-15-37)18-27(22-7-4-9-24(17-22)39-2)40-19-21-6-3-8-23(32)16-21/h3-11,16-17,27H,12-15,18-19H2,1-2H3/t27-/m0/s1
• InChIKey: HGFFVNMRDALMNO-MHZLTWQESA-N
• XLogP: 7.33
• TPSA: 68.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.96
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?

The IUPAC name of [4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (CID 98379527) is [4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.

What is the SMILES notation for [4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?

The canonical SMILES for [4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is COc1cccc([C@H](CN2CCN(C(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)CC2)OCc2cccc(Cl)c2)c1.

What is the InChIKey of [4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?

The InChIKey is HGFFVNMRDALMNO-MHZLTWQESA-N. The full InChI is InChI=1S/C31H30Cl3N3O4/c1-20-28(30(35-41-20)29-25(33)10-5-11-26(29)34)31(38)37-14-12-36(13-15-37)18-27(22-7-4-9-24(17-22)39-2)40-19-21-6-3-8-23(32)16-21/h3-11,16-17,27H,12-15,18-19H2,1-2H3/t27-/m0/s1.

What are the key properties of [4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?

[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone has a molecular weight of 614.96 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 98379527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).