[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] [3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl carbonate

C31H30Cl2F4NO8+ — CID 89460016

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] [3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl carbonate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] [3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl carbonate (PubChem CID 89460016) has the molecular formula C31H30Cl2F4NO8+ and a molecular weight of 691.48 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] [3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl carbonate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] [3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl carbonate
• PubChem CID: 89460016
• Molecular Formula: C31H30Cl2F4NO8+
• Molecular Weight: 691.48 g/mol
• Exact Mass: 690.13
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] [3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl carbonate
• SMILES: O=C(OCc1ccc(OC(F)F)c(OCC2CC2)c1)O[C@@H](Cc1c(Cl)c[n+](O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C31H30Cl2F4NO8/c32-22-12-38(40)13-23(33)21(22)11-26(20-6-8-25(45-30(36)37)28(10-20)42-15-18-3-4-18)46-31(39)43-16-19-5-7-24(44-29(34)35)27(9-19)41-14-17-1-2-17/h5-10,12-13,17-18,26,29-30,40H,1-4,11,14-16H2/q+1/t26-/m0/s1
• InChIKey: QIPRSQCWLIBPFP-SANMLTNESA-N
• XLogP: 7.94
• TPSA: 96.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.48
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', '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-hydroxypyridin-1-ium-4-yl)ethyl] [3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl carbonate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] [3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl carbonate (CID 89460016) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] [3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl carbonate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] [3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl carbonate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] [3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl carbonate is O=C(OCc1ccc(OC(F)F)c(OCC2CC2)c1)O[C@@H](Cc1c(Cl)c[n+](O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] [3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl carbonate?

The InChIKey is QIPRSQCWLIBPFP-SANMLTNESA-N. The full InChI is InChI=1S/C31H30Cl2F4NO8/c32-22-12-38(40)13-23(33)21(22)11-26(20-6-8-25(45-30(36)37)28(10-20)42-15-18-3-4-18)46-31(39)43-16-19-5-7-24(44-29(34)35)27(9-19)41-14-17-1-2-17/h5-10,12-13,17-18,26,29-30,40H,1-4,11,14-16H2/q+1/t26-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] [3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl carbonate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] [3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl carbonate has a molecular weight of 691.48 g/mol, XLogP of 7.94, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] [3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl carbonate is sourced from PubChem (CID 89460016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).