propan-2-yl (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoate

C26H22F3NO5 — CID 56838946

IUPACpropan-2-yl (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCC(C)OC(=O)C(=O)/C=C(\O)c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O
InChIInChI=1S/C26H22F3NO5/c1-15(2)35-26(34)24(32)12-23(31)20-10-16(9-17-7-8-19(27)11-22(17)29)13-30(25(20)33)14-18-5-3-4-6-21(18)28/h3-8,10-13,15,31H,9,14H2,1-2H3/b23-12-
InChIKeyUQYOOXLZNNDNCZ-FMCGGJTJSA-N
MW485.46 g/mol
LogP4.32
Rot. Bonds8

About propan-2-yl (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoate

propan-2-yl (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 56838946) has the molecular formula C26H22F3NO5 and a molecular weight of 485.46 g/mol. Its IUPAC name is propan-2-yl (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID56838946
Molecular FormulaC26H22F3NO5
Molecular Weight485.46 g/mol
Exact Mass485.15
IUPAC Namepropan-2-yl (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCC(C)OC(=O)C(=O)/C=C(\O)c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O
InChIInChI=1S/C26H22F3NO5/c1-15(2)35-26(34)24(32)12-23(31)20-10-16(9-17-7-8-19(27)11-22(17)29)13-30(25(20)33)14-18-5-3-4-6-21(18)28/h3-8,10-13,15,31H,9,14H2,1-2H3/b23-12-
InChIKeyUQYOOXLZNNDNCZ-FMCGGJTJSA-N
XLogP4.32
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of propan-2-yl (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoate (CID 56838946) is propan-2-yl (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for propan-2-yl (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for propan-2-yl (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoate is CC(C)OC(=O)C(=O)/C=C(\O)c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O.
What is the InChIKey of propan-2-yl (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is UQYOOXLZNNDNCZ-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H22F3NO5/c1-15(2)35-26(34)24(32)12-23(31)20-10-16(9-17-7-8-19(27)11-22(17)29)13-30(25(20)33)14-18-5-3-4-6-21(18)28/h3-8,10-13,15,31H,9,14H2,1-2H3/b23-12-.
What are the key properties of propan-2-yl (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoate?
propan-2-yl (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 485.46 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 56838946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).