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

C23H18FNO5 — CID 70690274

IUPAC(Z)-4-[5-benzyl-1-[(3-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cc(Cc2ccccc2)cn(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C23H18FNO5/c24-18-8-4-7-16(10-18)13-25-14-17(9-15-5-2-1-3-6-15)11-19(22(25)28)20(26)12-21(27)23(29)30/h1-8,10-12,14,26H,9,13H2,(H,29,30)/b20-12-
InChIKeyHKZARADKHIHMSA-NDENLUEZSA-N
MW407.40 g/mol
LogP3.18
Rot. Bonds7

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

(Z)-4-[5-benzyl-1-[(3-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 70690274) has the molecular formula C23H18FNO5 and a molecular weight of 407.40 g/mol. Its IUPAC name is (Z)-4-[5-benzyl-1-[(3-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[5-benzyl-1-[(3-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID70690274
Molecular FormulaC23H18FNO5
Molecular Weight407.40 g/mol
Exact Mass407.12
IUPAC Name(Z)-4-[5-benzyl-1-[(3-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cc(Cc2ccccc2)cn(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C23H18FNO5/c24-18-8-4-7-16(10-18)13-25-14-17(9-15-5-2-1-3-6-15)11-19(22(25)28)20(26)12-21(27)23(29)30/h1-8,10-12,14,26H,9,13H2,(H,29,30)/b20-12-
InChIKeyHKZARADKHIHMSA-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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Related Compounds

(Z)-4-[1,3-bis[(2-fluorophenyl)methyl]-2,4-dioxo-pyrimidin-5-yl]-2-hydroxy-4-oxo-but-2-enoic acid
CID 11575840
(Z)-4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-pyrimidin-5-yl]-2-hydroxy-4-oxo-but-2-enoic acid
CID 11604638
(Z)-4-(1,3-dibenzyl-2,4-dioxo-pyrimidin-5-yl)-2-hydroxy-4-oxo-but-2-enoic acid
CID 11661418
(Z)-4-(1,5-dibenzyl-2-oxo-3-pyridyl)-2-hydroxy-4-oxo-but-2-enoic acid
CID 23658547
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
(Z)-4-[5-benzyl-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 56838947
(Z)-4-[5-benzyl-1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70681874
(Z)-4-[5-benzyl-1-[(5-chloro-2-fluoro-phenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70681885
(Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-(m-tolylmethyl)-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70681890
(Z)-4-[5-benzyl-1-[(3-chloro-2-fluoro-phenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70684005
(Z)-4-[5-[(2-fluorophenyl)methyl]-1-(m-tolylmethyl)-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70684011
(Z)-4-[1-[(2,3-difluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70684012

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[5-benzyl-1-[(3-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[5-benzyl-1-[(3-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 70690274) is (Z)-4-[5-benzyl-1-[(3-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[5-benzyl-1-[(3-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[5-benzyl-1-[(3-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(Cc2cccc(F)c2)c1=O.
What is the InChIKey of (Z)-4-[5-benzyl-1-[(3-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is HKZARADKHIHMSA-NDENLUEZSA-N. The full InChI is InChI=1S/C23H18FNO5/c24-18-8-4-7-16(10-18)13-25-14-17(9-15-5-2-1-3-6-15)11-19(22(25)28)20(26)12-21(27)23(29)30/h1-8,10-12,14,26H,9,13H2,(H,29,30)/b20-12-.
What are the key properties of (Z)-4-[5-benzyl-1-[(3-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[5-benzyl-1-[(3-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-[(3-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 70690274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).