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

C28H25Cl2F2N3O7 — CID 162322135

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-amino-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-amino-1,3-dioxoisoindol-2-yl)acetate hydroxide (PubChem CID 162322135) has the molecular formula C28H25Cl2F2N3O7 and a molecular weight of 624.42 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-amino-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-amino-1,3-dioxoisoindol-2-yl)acetate hydroxide
• PubChem CID: 162322135
• Molecular Formula: C28H25Cl2F2N3O7
• Molecular Weight: 624.42 g/mol
• Exact Mass: 623.10
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-amino-1,3-dioxoisoindol-2-yl)acetate hydroxide
• SMILES: Nc1ccc2c(c1)C(=O)N(CC(=O)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC3CC3)c1)C2=O.[OH-]
• InChI: InChI=1S/C28H23Cl2F2N3O6.H2O/c29-20-10-34-11-21(30)19(20)9-23(15-3-6-22(41-28(31)32)24(7-15)39-13-14-1-2-14)40-25(36)12-35-26(37)17-5-4-16(33)8-18(17)27(35)38;/h3-8,10-11,14,23,28H,1-2,9,12-13,33H2;1H2/t23-;/m0./s1
• InChIKey: BARLIIGYFCXLKQ-BQAIUKQQSA-N
• XLogP: 4.73
• TPSA: 152.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.42
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-amino-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-amino-1,3-dioxoisoindol-2-yl)acetate hydroxide (CID 162322135) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-amino-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-amino-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-amino-1,3-dioxoisoindol-2-yl)acetate hydroxide is Nc1ccc2c(c1)C(=O)N(CC(=O)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC3CC3)c1)C2=O.[OH-].

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

The InChIKey is BARLIIGYFCXLKQ-BQAIUKQQSA-N. The full InChI is InChI=1S/C28H23Cl2F2N3O6.H2O/c29-20-10-34-11-21(30)19(20)9-23(15-3-6-22(41-28(31)32)24(7-15)39-13-14-1-2-14)40-25(36)12-35-26(37)17-5-4-16(33)8-18(17)27(35)38;/h3-8,10-11,14,23,28H,1-2,9,12-13,33H2;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-amino-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-amino-1,3-dioxoisoindol-2-yl)acetate hydroxide has a molecular weight of 624.42 g/mol, XLogP of 4.73, 11 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-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-amino-1,3-dioxoisoindol-2-yl)acetate hydroxide is sourced from PubChem (CID 162322135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).