(3S)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoic acid

C23H15ClFNO5 — CID 124850181

IUPAC(3S)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1c(F)cccc1Cl)C2=O
InChIInChI=1S/C23H15ClFNO5/c24-16-4-1-5-17(25)15(16)9-19-22(30)13-6-7-18(27)21(23(13)31-19)14(10-20(28)29)12-3-2-8-26-11-12/h1-9,11,14,27H,10H2,(H,28,29)/b19-9-/t14-/m0/s1
InChIKeyQCHPDXNYVWCQSD-GPMKDSKKSA-N
MW439.83 g/mol
LogP4.80
Rot. Bonds5

About (3S)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoic acid

(3S)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoic acid (PubChem CID 124850181) has the molecular formula C23H15ClFNO5 and a molecular weight of 439.83 g/mol. Its IUPAC name is (3S)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoic acid
PubChem CID124850181
Molecular FormulaC23H15ClFNO5
Molecular Weight439.83 g/mol
Exact Mass439.06
IUPAC Name(3S)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1c(F)cccc1Cl)C2=O
InChIInChI=1S/C23H15ClFNO5/c24-16-4-1-5-17(25)15(16)9-19-22(30)13-6-7-18(27)21(23(13)31-19)14(10-20(28)29)12-3-2-8-26-11-12/h1-9,11,14,27H,10H2,(H,28,29)/b19-9-/t14-/m0/s1
InChIKeyQCHPDXNYVWCQSD-GPMKDSKKSA-N
XLogP4.80
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.83
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid
CID 99998719
methyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate
CID 125430358
(3R)-3-[3-(2-fluorophenyl)-7-hydroxy-4-oxochromen-8-yl]-3-pyridin-3-ylpropanoic acid
CID 125122374
7-[[bis(2-methoxyethyl)amino]methyl]-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 4894294
(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 29105465
2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid
CID 4907305
3,4-diamino-4-pyridin-3-ylbutanoic acid
CID 116942862
4-[(2Z,9R)-2-[(2-chloro-6-fluorophenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid
CID 124848918
2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 4900457
3-pyridazin-3-yl-3-pyridin-3-ylpropanoic acid
CID 116833952
methyl (2S)-2-[[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 2015005
2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 3741550

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoic acid (CID 124850181) is (3S)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (3S)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoic acid is O=C(O)C[C@@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1c(F)cccc1Cl)C2=O.
What is the InChIKey of (3S)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoic acid?
The InChIKey is QCHPDXNYVWCQSD-GPMKDSKKSA-N. The full InChI is InChI=1S/C23H15ClFNO5/c24-16-4-1-5-17(25)15(16)9-19-22(30)13-6-7-18(27)21(23(13)31-19)14(10-20(28)29)12-3-2-8-26-11-12/h1-9,11,14,27H,10H2,(H,28,29)/b19-9-/t14-/m0/s1.
What are the key properties of (3S)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoic acid?
(3S)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoic acid has a molecular weight of 439.83 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 124850181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).