[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C28H21Cl2F2N3O9 — CID 86681604

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 86681604) has the molecular formula C28H21Cl2F2N3O9 and a molecular weight of 652.39 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
• PubChem CID: 86681604
• Molecular Formula: C28H21Cl2F2N3O9
• Molecular Weight: 652.39 g/mol
• Exact Mass: 651.06
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
• SMILES: O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C28H21Cl2F2N3O9/c29-18-10-33(39)11-19(30)17(18)9-22(15-6-7-21(44-28(31)32)23(8-15)42-13-14-4-5-14)43-24(36)12-34-26(37)16-2-1-3-20(35(40)41)25(16)27(34)38/h1-3,6-8,10-11,14,22,28H,4-5,9,12-13H2/t22-/m0/s1
• InChIKey: CKRIHXZRPXWEOQ-QFIPXVFZSA-N
• XLogP: 5.05
• TPSA: 152.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.39
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 86681604) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)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-oxidopyridin-1-ium-4-yl)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?

The InChIKey is CKRIHXZRPXWEOQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H21Cl2F2N3O9/c29-18-10-33(39)11-19(30)17(18)9-22(15-6-7-21(44-28(31)32)23(8-15)42-13-14-4-5-14)43-24(36)12-34-26(37)16-2-1-3-20(35(40)41)25(16)27(34)38/h1-3,6-8,10-11,14,22,28H,4-5,9,12-13H2/t22-/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] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 652.39 g/mol, XLogP of 5.05, 12 rotatable bonds, 0 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] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 86681604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).