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

C23H16F3NO5 — CID 70684012

IUPAC(Z)-4-[1-[(2,3-difluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cc(Cc2ccc(F)cc2)cn(Cc2cccc(F)c2F)c1=O
InChIInChI=1S/C23H16F3NO5/c24-16-6-4-13(5-7-16)8-14-9-17(19(28)10-20(29)23(31)32)22(30)27(11-14)12-15-2-1-3-18(25)21(15)26/h1-7,9-11,28H,8,12H2,(H,31,32)/b19-10-
InChIKeyYJKZTDOQIFFFHO-GRSHGNNSSA-N
MW443.38 g/mol
LogP3.46
Rot. Bonds7

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

(Z)-4-[1-[(2,3-difluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 70684012) has the molecular formula C23H16F3NO5 and a molecular weight of 443.38 g/mol. Its IUPAC name is (Z)-4-[1-[(2,3-difluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-[(2,3-difluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID70684012
Molecular FormulaC23H16F3NO5
Molecular Weight443.38 g/mol
Exact Mass443.10
IUPAC Name(Z)-4-[1-[(2,3-difluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cc(Cc2ccc(F)cc2)cn(Cc2cccc(F)c2F)c1=O
InChIInChI=1S/C23H16F3NO5/c24-16-6-4-13(5-7-16)8-14-9-17(19(28)10-20(29)23(31)32)22(30)27(11-14)12-15-2-1-3-18(25)21(15)26/h1-7,9-11,28H,8,12H2,(H,31,32)/b19-10-
InChIKeyYJKZTDOQIFFFHO-GRSHGNNSSA-N
XLogP3.46
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 53.46
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-[1-[(2,3-difluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[1-[(2,3-difluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 70684012) is (Z)-4-[1-[(2,3-difluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[1-[(2,3-difluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[1-[(2,3-difluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cc(Cc2ccc(F)cc2)cn(Cc2cccc(F)c2F)c1=O.
What is the InChIKey of (Z)-4-[1-[(2,3-difluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is YJKZTDOQIFFFHO-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H16F3NO5/c24-16-6-4-13(5-7-16)8-14-9-17(19(28)10-20(29)23(31)32)22(30)27(11-14)12-15-2-1-3-18(25)21(15)26/h1-7,9-11,28H,8,12H2,(H,31,32)/b19-10-.
What are the key properties of (Z)-4-[1-[(2,3-difluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[1-[(2,3-difluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 443.38 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-[(2,3-difluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 70684012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).