3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one

C28H22ClF6NO4 — CID 162163672

About 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one

3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one (PubChem CID 162163672) has the molecular formula C28H22ClF6NO4 and a molecular weight of 585.93 g/mol. Its IUPAC name is 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one.

Molecular Properties

• Compound Name: 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one
• PubChem CID: 162163672
• Molecular Formula: C28H22ClF6NO4
• Molecular Weight: 585.93 g/mol
• Exact Mass: 585.11
• IUPAC Name: 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one
• SMILES: C=C(O)c1ccc(CC(=O)C(CC2CC2C(F)(F)F)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
• InChI: InChI=1S/C28H22ClF6NO4/c1-14(37)16-4-2-15(3-5-16)10-23(38)19(11-18-12-20(18)28(33,34)35)22-8-6-17(13-36(22)39)25-24(40-27(31)32)9-7-21(29)26(25)30/h2-9,13,18-20,27,37H,1,10-12H2
• InChIKey: YBXGIVSZRYKHHK-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 73.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.93
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one?

The IUPAC name of 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one (CID 162163672) is 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one.

What is the SMILES notation for 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one?

The canonical SMILES for 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one is C=C(O)c1ccc(CC(=O)C(CC2CC2C(F)(F)F)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.

What is the InChIKey of 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one?

The InChIKey is YBXGIVSZRYKHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF6NO4/c1-14(37)16-4-2-15(3-5-16)10-23(38)19(11-18-12-20(18)28(33,34)35)22-8-6-17(13-36(22)39)25-24(40-27(31)32)9-7-21(29)26(25)30/h2-9,13,18-20,27,37H,1,10-12H2.

What are the key properties of 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one?

3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one has a molecular weight of 585.93 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one is sourced from PubChem (CID 162163672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).