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

C28H23Cl2F2N3O9 — CID 160902286

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate hydroxide (PubChem CID 160902286) has the molecular formula C28H23Cl2F2N3O9 and a molecular weight of 654.41 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate hydroxide.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate hydroxide
• PubChem CID: 160902286
• Molecular Formula: C28H23Cl2F2N3O9
• Molecular Weight: 654.41 g/mol
• Exact Mass: 653.08
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate hydroxide
• SMILES: O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.[OH-]
• InChI: InChI=1S/C28H21Cl2F2N3O8.H2O/c29-20-10-33-11-21(30)19(20)9-23(15-3-6-22(43-28(31)32)24(7-15)41-13-14-1-2-14)42-25(36)12-34-26(37)17-5-4-16(35(39)40)8-18(17)27(34)38;/h3-8,10-11,14,23,28H,1-2,9,12-13H2;1H2/t23-;/m0./s1
• InChIKey: CKSNJRNVJIAXNB-BQAIUKQQSA-N
• XLogP: 5.05
• TPSA: 169.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.41
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate hydroxide?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate hydroxide (CID 160902286) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate hydroxide.

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

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate hydroxide is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.[OH-].

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate hydroxide?

The InChIKey is CKSNJRNVJIAXNB-BQAIUKQQSA-N. The full InChI is InChI=1S/C28H21Cl2F2N3O8.H2O/c29-20-10-33-11-21(30)19(20)9-23(15-3-6-22(43-28(31)32)24(7-15)41-13-14-1-2-14)42-25(36)12-34-26(37)17-5-4-16(35(39)40)8-18(17)27(34)38;/h3-8,10-11,14,23,28H,1-2,9,12-13H2;1H2/t23-;/m0./s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate hydroxide?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate hydroxide has a molecular weight of 654.41 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-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate hydroxide is sourced from PubChem (CID 160902286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).