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

C27H23ClF3NO3 — CID 158362548

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

3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one (PubChem CID 158362548) has the molecular formula C27H23ClF3NO3 and a molecular weight of 501.93 g/mol. Its IUPAC name is 3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one.

Molecular Properties

• Compound Name: 3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one
• PubChem CID: 158362548
• Molecular Formula: C27H23ClF3NO3
• Molecular Weight: 501.93 g/mol
• Exact Mass: 501.13
• IUPAC Name: 3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one
• SMILES: C=C(O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
• InChI: InChI=1S/C27H23ClF3NO3/c1-15(33)18-6-4-17(5-7-18)13-24(34)21(12-16-2-3-16)23-11-8-19(14-32(23)35)25-20(27(30)31)9-10-22(28)26(25)29/h4-11,14,16,21,27,33H,1-3,12-13H2
• InChIKey: OZWDNBHQBKSZCI-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 64.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.93
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one?

The IUPAC name of 3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one (CID 158362548) is 3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one.

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

The canonical SMILES for 3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one is C=C(O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.

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

The InChIKey is OZWDNBHQBKSZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3NO3/c1-15(33)18-6-4-17(5-7-18)13-24(34)21(12-16-2-3-16)23-11-8-19(14-32(23)35)25-20(27(30)31)9-10-22(28)26(25)29/h4-11,14,16,21,27,33H,1-3,12-13H2.

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

3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one has a molecular weight of 501.93 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one is sourced from PubChem (CID 158362548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).