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

C23H17ClFNO5 — CID 70684005

IUPAC(Z)-4-[5-benzyl-1-[(3-chloro-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(Cc2cccc(Cl)c2F)c1=O
InChIInChI=1S/C23H17ClFNO5/c24-18-8-4-7-16(21(18)25)13-26-12-15(9-14-5-2-1-3-6-14)10-17(22(26)29)19(27)11-20(28)23(30)31/h1-8,10-12,27H,9,13H2,(H,30,31)/b19-11-
InChIKeyPXBBCHPOGNHPTC-ODLFYWEKSA-N
MW441.84 g/mol
LogP3.83
Rot. Bonds7

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

(Z)-4-[5-benzyl-1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 70684005) has the molecular formula C23H17ClFNO5 and a molecular weight of 441.84 g/mol. Its IUPAC name is (Z)-4-[5-benzyl-1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[5-benzyl-1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID70684005
Molecular FormulaC23H17ClFNO5
Molecular Weight441.84 g/mol
Exact Mass441.08
IUPAC Name(Z)-4-[5-benzyl-1-[(3-chloro-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(Cc2cccc(Cl)c2F)c1=O
InChIInChI=1S/C23H17ClFNO5/c24-18-8-4-7-16(21(18)25)13-26-12-15(9-14-5-2-1-3-6-14)10-17(22(26)29)19(27)11-20(28)23(30)31/h1-8,10-12,27H,9,13H2,(H,30,31)/b19-11-
InChIKeyPXBBCHPOGNHPTC-ODLFYWEKSA-N
XLogP3.83
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 53.83
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-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[5-benzyl-1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 70684005) is (Z)-4-[5-benzyl-1-[(3-chloro-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-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[5-benzyl-1-[(3-chloro-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(Cc2cccc(Cl)c2F)c1=O.
What is the InChIKey of (Z)-4-[5-benzyl-1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is PXBBCHPOGNHPTC-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H17ClFNO5/c24-18-8-4-7-16(21(18)25)13-26-12-15(9-14-5-2-1-3-6-14)10-17(22(26)29)19(27)11-20(28)23(30)31/h1-8,10-12,27H,9,13H2,(H,30,31)/b19-11-.
What are the key properties of (Z)-4-[5-benzyl-1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[5-benzyl-1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 441.84 g/mol, XLogP of 3.83, 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-chloro-2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 70684005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).