ethyl 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophene-2-carboxylate

C28H24ClFN2O3S — CID 154041474

About ethyl 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophene-2-carboxylate

ethyl 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophene-2-carboxylate (PubChem CID 154041474) has the molecular formula C28H24ClFN2O3S and a molecular weight of 523.03 g/mol. Its IUPAC name is ethyl 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophene-2-carboxylate
• PubChem CID: 154041474
• Molecular Formula: C28H24ClFN2O3S
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.12
• IUPAC Name: ethyl 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophene-2-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(C(CC(=NO)c3ccnc(C)c3)c3ccc(Cl)cc3F)cc2)cs1
• InChI: InChI=1S/C28H24ClFN2O3S/c1-3-35-28(33)27-13-21(16-36-27)18-4-6-19(7-5-18)24(23-9-8-22(29)14-25(23)30)15-26(32-34)20-10-11-31-17(2)12-20/h4-14,16,24,34H,3,15H2,1-2H3
• InChIKey: OZVUEOVKXYTKSL-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophene-2-carboxylate?

The IUPAC name of ethyl 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophene-2-carboxylate (CID 154041474) is ethyl 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophene-2-carboxylate.

What is the SMILES notation for ethyl 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophene-2-carboxylate?

The canonical SMILES for ethyl 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophene-2-carboxylate is CCOC(=O)c1cc(-c2ccc(C(CC(=NO)c3ccnc(C)c3)c3ccc(Cl)cc3F)cc2)cs1.

What is the InChIKey of ethyl 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophene-2-carboxylate?

The InChIKey is OZVUEOVKXYTKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN2O3S/c1-3-35-28(33)27-13-21(16-36-27)18-4-6-19(7-5-18)24(23-9-8-22(29)14-25(23)30)15-26(32-34)20-10-11-31-17(2)12-20/h4-14,16,24,34H,3,15H2,1-2H3.

What are the key properties of ethyl 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophene-2-carboxylate?

ethyl 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophene-2-carboxylate has a molecular weight of 523.03 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 154041474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).