[4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate

C28H21ClF2N2O4 — CID 136622737

About [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate

[4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate (PubChem CID 136622737) has the molecular formula C28H21ClF2N2O4 and a molecular weight of 522.94 g/mol. Its IUPAC name is [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate
• PubChem CID: 136622737
• Molecular Formula: C28H21ClF2N2O4
• Molecular Weight: 522.94 g/mol
• Exact Mass: 522.12
• IUPAC Name: [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate
• SMILES: Cc1cc(/C(C[C@H](c2ccc(-c3ccc(OC(=O)O)c(F)c3)cc2)c2ccc(Cl)cc2F)=N/O)ccn1
• InChI: InChI=1S/C28H21ClF2N2O4/c1-16-12-20(10-11-32-16)26(33-36)15-23(22-8-7-21(29)14-24(22)30)18-4-2-17(3-5-18)19-6-9-27(25(31)13-19)37-28(34)35/h2-14,23,36H,15H2,1H3,(H,34,35)/b33-26+/t23-/m1/s1
• InChIKey: IYMXBIPENBYSAG-LYIPYVBDSA-N
• XLogP: 7.45
• TPSA: 92.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.94
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate?

The IUPAC name of [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate (CID 136622737) is [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate.

What is the SMILES notation for [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate?

The canonical SMILES for [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate is Cc1cc(/C(C[C@H](c2ccc(-c3ccc(OC(=O)O)c(F)c3)cc2)c2ccc(Cl)cc2F)=N/O)ccn1.

What is the InChIKey of [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate?

The InChIKey is IYMXBIPENBYSAG-LYIPYVBDSA-N. The full InChI is InChI=1S/C28H21ClF2N2O4/c1-16-12-20(10-11-32-16)26(33-36)15-23(22-8-7-21(29)14-24(22)30)18-4-2-17(3-5-18)19-6-9-27(25(31)13-19)37-28(34)35/h2-14,23,36H,15H2,1H3,(H,34,35)/b33-26+/t23-/m1/s1.

What are the key properties of [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate?

[4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate has a molecular weight of 522.94 g/mol, XLogP of 7.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate is sourced from PubChem (CID 136622737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).