[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]benzoate

C37H37Cl2F2N3O7 — CID 74767892

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]benzoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]benzoate (PubChem CID 74767892) has the molecular formula C37H37Cl2F2N3O7 and a molecular weight of 744.62 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]benzoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]benzoate
• PubChem CID: 74767892
• Molecular Formula: C37H37Cl2F2N3O7
• Molecular Weight: 744.62 g/mol
• Exact Mass: 743.20
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]benzoate
• SMILES: CN(C)CCOC(=O)C(Nc1cccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1)c1ccccc1
• InChI: InChI=1S/C37H37Cl2F2N3O7/c1-43(2)15-16-48-36(46)34(24-7-4-3-5-8-24)42-27-10-6-9-26(17-27)35(45)50-32(19-28-29(38)20-44(47)21-30(28)39)25-13-14-31(51-37(40)41)33(18-25)49-22-23-11-12-23/h3-10,13-14,17-18,20-21,23,32,34,37,42H,11-12,15-16,19,22H2,1-2H3/t32-,34?/m0/s1
• InChIKey: HWZQBKSAPZVNFR-TXEYEHERSA-N
• XLogP: 7.42
• TPSA: 113.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.62
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]benzoate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]benzoate (CID 74767892) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]benzoate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]benzoate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]benzoate is CN(C)CCOC(=O)C(Nc1cccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1)c1ccccc1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]benzoate?

The InChIKey is HWZQBKSAPZVNFR-TXEYEHERSA-N. The full InChI is InChI=1S/C37H37Cl2F2N3O7/c1-43(2)15-16-48-36(46)34(24-7-4-3-5-8-24)42-27-10-6-9-26(17-27)35(45)50-32(19-28-29(38)20-44(47)21-30(28)39)25-13-14-31(51-37(40)41)33(18-25)49-22-23-11-12-23/h3-10,13-14,17-18,20-21,23,32,34,37,42H,11-12,15-16,19,22H2,1-2H3/t32-,34?/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]benzoate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]benzoate has a molecular weight of 744.62 g/mol, XLogP of 7.42, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]benzoate is sourced from PubChem (CID 74767892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).