2-[[2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid

C21H18FNO7 — CID 4902787

IUPAC2-[[2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)COc1ccc2c(c1)OC(=Cc1ccc(F)cc1)C2=O)C(=O)O
InChIInChI=1S/C21H18FNO7/c1-11(24)19(21(27)28)23-18(25)10-29-14-6-7-15-16(9-14)30-17(20(15)26)8-12-2-4-13(22)5-3-12/h2-9,11,19,24H,10H2,1H3,(H,23,25)(H,27,28)
InChIKeyZEGNZPYOFWFPRL-UHFFFAOYSA-N
MW415.37 g/mol
LogP1.77
Rot. Bonds7

About 2-[[2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 4902787) has the molecular formula C21H18FNO7 and a molecular weight of 415.37 g/mol. Its IUPAC name is 2-[[2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
PubChem CID4902787
Molecular FormulaC21H18FNO7
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name2-[[2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)COc1ccc2c(c1)OC(=Cc1ccc(F)cc1)C2=O)C(=O)O
InChIInChI=1S/C21H18FNO7/c1-11(24)19(21(27)28)23-18(25)10-29-14-6-7-15-16(9-14)30-17(20(15)26)8-12-2-4-13(22)5-3-12/h2-9,11,19,24H,10H2,1H3,(H,23,25)(H,27,28)
InChIKeyZEGNZPYOFWFPRL-UHFFFAOYSA-N
XLogP1.77
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-hydroxy-2-[[2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 40825365
(2S,3S)-2-[[2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
CID 40825985
(2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid
CID 163081336
(2R,3S)-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
CID 162936462
(2R,3S)-3-hydroxy-2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 163062180
(2R,3S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
CID 163081665
(2R,3S)-3-hydroxy-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 162960961
(2S)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 7094489
(2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid
CID 71966758
6-[2-(4-fluorophenyl)-2-oxoethoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 5266143
6-[2-(4-fluorophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5266200
2-benzylidene-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266201

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid (CID 4902787) is 2-[[2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)COc1ccc2c(c1)OC(=Cc1ccc(F)cc1)C2=O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is ZEGNZPYOFWFPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO7/c1-11(24)19(21(27)28)23-18(25)10-29-14-6-7-15-16(9-14)30-17(20(15)26)8-12-2-4-13(22)5-3-12/h2-9,11,19,24H,10H2,1H3,(H,23,25)(H,27,28).
What are the key properties of 2-[[2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 415.37 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 4902787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).