3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]amino]acetyl]oxyethyl]-1-oxidopyridin-1-ium

C37H40Cl2F2N3O11S- — CID 89455876

About 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]amino]acetyl]oxyethyl]-1-oxidopyridin-1-ium

3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]amino]acetyl]oxyethyl]-1-oxidopyridin-1-ium (PubChem CID 89455876) has the molecular formula C37H40Cl2F2N3O11S- and a molecular weight of 843.71 g/mol. Its IUPAC name is 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]amino]acetyl]oxyethyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]amino]acetyl]oxyethyl]-1-oxidopyridin-1-ium
• PubChem CID: 89455876
• Molecular Formula: C37H40Cl2F2N3O11S-
• Molecular Weight: 843.71 g/mol
• Exact Mass: 842.17
• IUPAC Name: 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]amino]acetyl]oxyethyl]-1-oxidopyridin-1-ium
• SMILES: CC(C)(C)OC(=O)CN(c1ccc(C(=O)NCC(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1)S(=O)[O-]
• InChI: InChI=1S/C37H41Cl2F2N3O11S/c1-37(2,3)55-34(46)18-44(56(49)50)28-10-8-24(13-31(28)51-19-21-4-5-21)35(47)42-15-33(45)53-30(14-25-26(38)16-43(48)17-27(25)39)23-9-11-29(54-36(40)41)32(12-23)52-20-22-6-7-22/h8-13,16-17,21-22,30,36H,4-7,14-15,18-20H2,1-3H3,(H,42,47)(H,49,50)/p-1
• InChIKey: ZQHXRTKRRHWPHN-UHFFFAOYSA-M
• XLogP: 6.01
• TPSA: 179.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.71
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]amino]acetyl]oxyethyl]-1-oxidopyridin-1-ium?

The IUPAC name of 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]amino]acetyl]oxyethyl]-1-oxidopyridin-1-ium (CID 89455876) is 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]amino]acetyl]oxyethyl]-1-oxidopyridin-1-ium.

What is the SMILES notation for 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]amino]acetyl]oxyethyl]-1-oxidopyridin-1-ium?

The canonical SMILES for 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]amino]acetyl]oxyethyl]-1-oxidopyridin-1-ium is CC(C)(C)OC(=O)CN(c1ccc(C(=O)NCC(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1)S(=O)[O-].

What is the InChIKey of 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]amino]acetyl]oxyethyl]-1-oxidopyridin-1-ium?

The InChIKey is ZQHXRTKRRHWPHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H41Cl2F2N3O11S/c1-37(2,3)55-34(46)18-44(56(49)50)28-10-8-24(13-31(28)51-19-21-4-5-21)35(47)42-15-33(45)53-30(14-25-26(38)16-43(48)17-27(25)39)23-9-11-29(54-36(40)41)32(12-23)52-20-22-6-7-22/h8-13,16-17,21-22,30,36H,4-7,14-15,18-20H2,1-3H3,(H,42,47)(H,49,50)/p-1.

What are the key properties of 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]amino]acetyl]oxyethyl]-1-oxidopyridin-1-ium?

3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]amino]acetyl]oxyethyl]-1-oxidopyridin-1-ium has a molecular weight of 843.71 g/mol, XLogP of 6.01, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]amino]acetyl]oxyethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 89455876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).