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

C29H27ClF3NO3 — CID 161182747

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

3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(3-methylcyclobutyl)butan-2-one (PubChem CID 161182747) has the molecular formula C29H27ClF3NO3 and a molecular weight of 529.99 g/mol. Its IUPAC name is 3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(3-methylcyclobutyl)butan-2-one.

Molecular Properties

• Compound Name: 3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(3-methylcyclobutyl)butan-2-one
• PubChem CID: 161182747
• Molecular Formula: C29H27ClF3NO3
• Molecular Weight: 529.99 g/mol
• Exact Mass: 529.16
• IUPAC Name: 3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(3-methylcyclobutyl)butan-2-one
• SMILES: C=C(O)c1ccc(CC(=O)C(CC2CC(C)C2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
• InChI: InChI=1S/C29H27ClF3NO3/c1-16-11-19(12-16)13-23(26(36)14-18-3-5-20(6-4-18)17(2)35)25-10-7-21(15-34(25)37)27-22(29(32)33)8-9-24(30)28(27)31/h3-10,15-16,19,23,29,35H,2,11-14H2,1H3
• InChIKey: MGASAESZKJYXFB-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 64.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.99
LogP ≤ 5	7.58
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]-1-[4-(1-hydroxyethenyl)phenyl]-4-(3-methylcyclobutyl)butan-2-one?

The IUPAC name of 3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(3-methylcyclobutyl)butan-2-one (CID 161182747) is 3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(3-methylcyclobutyl)butan-2-one.

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

The canonical SMILES for 3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(3-methylcyclobutyl)butan-2-one is C=C(O)c1ccc(CC(=O)C(CC2CC(C)C2)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]-1-[4-(1-hydroxyethenyl)phenyl]-4-(3-methylcyclobutyl)butan-2-one?

The InChIKey is MGASAESZKJYXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3NO3/c1-16-11-19(12-16)13-23(26(36)14-18-3-5-20(6-4-18)17(2)35)25-10-7-21(15-34(25)37)27-22(29(32)33)8-9-24(30)28(27)31/h3-10,15-16,19,23,29,35H,2,11-14H2,1H3.

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

3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-(3-methylcyclobutyl)butan-2-one has a molecular weight of 529.99 g/mol, XLogP of 7.58, 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]-1-[4-(1-hydroxyethenyl)phenyl]-4-(3-methylcyclobutyl)butan-2-one is sourced from PubChem (CID 161182747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).