3-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-chloro-6-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]propane-1,2-diol

C30H26Cl2FN3O5 — CID 175348706

About 3-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-chloro-6-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]propane-1,2-diol

3-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-chloro-6-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]propane-1,2-diol (PubChem CID 175348706) has the molecular formula C30H26Cl2FN3O5 and a molecular weight of 598.46 g/mol. Its IUPAC name is 3-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-chloro-6-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-chloro-6-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]propane-1,2-diol
• PubChem CID: 175348706
• Molecular Formula: C30H26Cl2FN3O5
• Molecular Weight: 598.46 g/mol
• Exact Mass: 597.12
• IUPAC Name: 3-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-chloro-6-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]propane-1,2-diol
• SMILES: OCC(O)CNCc1cc(Cl)c(OCc2c(F)ccc(-c3ccccc3)c2Cl)cc1OCc1ccc2nonc2c1
• InChI: InChI=1S/C30H26Cl2FN3O5/c31-24-11-20(13-34-14-21(38)15-37)28(39-16-18-6-9-26-27(10-18)36-41-35-26)12-29(24)40-17-23-25(33)8-7-22(30(23)32)19-4-2-1-3-5-19/h1-12,21,34,37-38H,13-17H2
• InChIKey: AQOXDGVXSLUTFI-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 109.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.46
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-chloro-6-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]propane-1,2-diol?

The IUPAC name of 3-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-chloro-6-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]propane-1,2-diol (CID 175348706) is 3-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-chloro-6-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]propane-1,2-diol.

What is the SMILES notation for 3-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-chloro-6-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]propane-1,2-diol?

The canonical SMILES for 3-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-chloro-6-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]propane-1,2-diol is OCC(O)CNCc1cc(Cl)c(OCc2c(F)ccc(-c3ccccc3)c2Cl)cc1OCc1ccc2nonc2c1.

What is the InChIKey of 3-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-chloro-6-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]propane-1,2-diol?

The InChIKey is AQOXDGVXSLUTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2FN3O5/c31-24-11-20(13-34-14-21(38)15-37)28(39-16-18-6-9-26-27(10-18)36-41-35-26)12-29(24)40-17-23-25(33)8-7-22(30(23)32)19-4-2-1-3-5-19/h1-12,21,34,37-38H,13-17H2.

What are the key properties of 3-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-chloro-6-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]propane-1,2-diol?

3-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-chloro-6-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]propane-1,2-diol has a molecular weight of 598.46 g/mol, XLogP of 5.94, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-chloro-6-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]propane-1,2-diol is sourced from PubChem (CID 175348706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).