(Z)-4-[5-benzyl-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid

C23H18FNO5 — CID 56838947

IUPAC(Z)-4-[5-benzyl-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cc(Cc2ccccc2)cn(Cc2ccccc2F)c1=O
InChIInChI=1S/C23H18FNO5/c24-19-9-5-4-8-17(19)14-25-13-16(10-15-6-2-1-3-7-15)11-18(22(25)28)20(26)12-21(27)23(29)30/h1-9,11-13,26H,10,14H2,(H,29,30)/b20-12-
InChIKeyZJPYYKHLTRNJID-NDENLUEZSA-N
MW407.40 g/mol
LogP3.18
Rot. Bonds7

About (Z)-4-[5-benzyl-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[5-benzyl-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 56838947) has the molecular formula C23H18FNO5 and a molecular weight of 407.40 g/mol. Its IUPAC name is (Z)-4-[5-benzyl-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[5-benzyl-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID56838947
Molecular FormulaC23H18FNO5
Molecular Weight407.40 g/mol
Exact Mass407.12
IUPAC Name(Z)-4-[5-benzyl-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cc(Cc2ccccc2)cn(Cc2ccccc2F)c1=O
InChIInChI=1S/C23H18FNO5/c24-19-9-5-4-8-17(19)14-25-13-16(10-15-6-2-1-3-7-15)11-18(22(25)28)20(26)12-21(27)23(29)30/h1-9,11-13,26H,10,14H2,(H,29,30)/b20-12-
InChIKeyZJPYYKHLTRNJID-NDENLUEZSA-N
XLogP3.18
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (Z)-4-[5-benzyl-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[5-benzyl-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 56838947) is (Z)-4-[5-benzyl-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[5-benzyl-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[5-benzyl-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cc(Cc2ccccc2)cn(Cc2ccccc2F)c1=O.
What is the InChIKey of (Z)-4-[5-benzyl-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is ZJPYYKHLTRNJID-NDENLUEZSA-N. The full InChI is InChI=1S/C23H18FNO5/c24-19-9-5-4-8-17(19)14-25-13-16(10-15-6-2-1-3-7-15)11-18(22(25)28)20(26)12-21(27)23(29)30/h1-9,11-13,26H,10,14H2,(H,29,30)/b20-12-.
What are the key properties of (Z)-4-[5-benzyl-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[5-benzyl-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 407.40 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[5-benzyl-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 56838947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).