[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(3-fluoro-4-phenylphenyl)propanoate

C33H28Cl2F3NO5 — CID 118519506

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(3-fluoro-4-phenylphenyl)propanoate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 118519506) has the molecular formula C33H28Cl2F3NO5 and a molecular weight of 646.49 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(3-fluoro-4-phenylphenyl)propanoate
• PubChem CID: 118519506
• Molecular Formula: C33H28Cl2F3NO5
• Molecular Weight: 646.49 g/mol
• Exact Mass: 645.13
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(3-fluoro-4-phenylphenyl)propanoate
• SMILES: CC(C(=O)OC(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(-c2ccccc2)c(F)c1
• InChI: InChI=1S/C33H28Cl2F3NO5/c1-19(22-9-11-24(28(36)13-22)21-5-3-2-4-6-21)32(40)43-30(15-25-26(34)16-39(41)17-27(25)35)23-10-12-29(44-33(37)38)31(14-23)42-18-20-7-8-20/h2-6,9-14,16-17,19-20,30,33H,7-8,15,18H2,1H3
• InChIKey: LPRXKCQOZIUBQW-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 71.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.49
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(3-fluoro-4-phenylphenyl)propanoate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(3-fluoro-4-phenylphenyl)propanoate (CID 118519506) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(3-fluoro-4-phenylphenyl)propanoate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(3-fluoro-4-phenylphenyl)propanoate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(3-fluoro-4-phenylphenyl)propanoate is CC(C(=O)OC(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(-c2ccccc2)c(F)c1.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(3-fluoro-4-phenylphenyl)propanoate?

The InChIKey is LPRXKCQOZIUBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2F3NO5/c1-19(22-9-11-24(28(36)13-22)21-5-3-2-4-6-21)32(40)43-30(15-25-26(34)16-39(41)17-27(25)35)23-10-12-29(44-33(37)38)31(14-23)42-18-20-7-8-20/h2-6,9-14,16-17,19-20,30,33H,7-8,15,18H2,1H3.

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(3-fluoro-4-phenylphenyl)propanoate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 646.49 g/mol, XLogP of 8.45, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 118519506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).