[4-[4-[(3E)-1-(2,4-difluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate

C28H22F2N2O5 — CID 90339693

IUPAC[4-[4-[(3E)-1-(2,4-difluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate
SMILESCn1cc(/C(CC(c2ccc(-c3ccc(OC(=O)O)cc3)cc2)c2ccc(F)cc2F)=N/O)ccc1=O
InChIInChI=1S/C28H22F2N2O5/c1-32-16-20(8-13-27(32)33)26(31-36)15-24(23-12-9-21(29)14-25(23)30)19-4-2-17(3-5-19)18-6-10-22(11-7-18)37-28(34)35/h2-14,16,24,36H,15H2,1H3,(H,34,35)/b31-26+
InChIKeyBJPUWHWMURZYJV-GKPLWNPISA-N
MW504.49 g/mol
LogP5.79
Rot. Bonds7

About [4-[4-[(3E)-1-(2,4-difluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate

[4-[4-[(3E)-1-(2,4-difluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 90339693) has the molecular formula C28H22F2N2O5 and a molecular weight of 504.49 g/mol. Its IUPAC name is [4-[4-[(3E)-1-(2,4-difluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[4-[(3E)-1-(2,4-difluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate
PubChem CID90339693
Molecular FormulaC28H22F2N2O5
Molecular Weight504.49 g/mol
Exact Mass504.15
IUPAC Name[4-[4-[(3E)-1-(2,4-difluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate
SMILESCn1cc(/C(CC(c2ccc(-c3ccc(OC(=O)O)cc3)cc2)c2ccc(F)cc2F)=N/O)ccc1=O
InChIInChI=1S/C28H22F2N2O5/c1-32-16-20(8-13-27(32)33)26(31-36)15-24(23-12-9-21(29)14-25(23)30)19-4-2-17(3-5-19)18-6-10-22(11-7-18)37-28(34)35/h2-14,16,24,36H,15H2,1H3,(H,34,35)/b31-26+
InChIKeyBJPUWHWMURZYJV-GKPLWNPISA-N
XLogP5.79
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze [4-[4-[(3E)-1-(2,4-difluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3E)-1-(2,4-difluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [4-[4-[(3E)-1-(2,4-difluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate (CID 90339693) is [4-[4-[(3E)-1-(2,4-difluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [4-[4-[(3E)-1-(2,4-difluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [4-[4-[(3E)-1-(2,4-difluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate is Cn1cc(/C(CC(c2ccc(-c3ccc(OC(=O)O)cc3)cc2)c2ccc(F)cc2F)=N/O)ccc1=O.
What is the InChIKey of [4-[4-[(3E)-1-(2,4-difluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is BJPUWHWMURZYJV-GKPLWNPISA-N. The full InChI is InChI=1S/C28H22F2N2O5/c1-32-16-20(8-13-27(32)33)26(31-36)15-24(23-12-9-21(29)14-25(23)30)19-4-2-17(3-5-19)18-6-10-22(11-7-18)37-28(34)35/h2-14,16,24,36H,15H2,1H3,(H,34,35)/b31-26+.
What are the key properties of [4-[4-[(3E)-1-(2,4-difluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate?
[4-[4-[(3E)-1-(2,4-difluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 504.49 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3E)-1-(2,4-difluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 90339693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).