2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid

C18H13FO5 — CID 6227020

IUPAC2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
SMILESCC(Oc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O)C(=O)O
InChIInChI=1S/C18H13FO5/c1-10(18(21)22)23-12-6-7-13-15(9-12)24-16(17(13)20)8-11-4-2-3-5-14(11)19/h2-10H,1H3,(H,21,22)/b16-8-
InChIKeyNKMIJGBEYOBAOT-PXNMLYILSA-N
MW328.30 g/mol
LogP3.29
Rot. Bonds4

About 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid

2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid (PubChem CID 6227020) has the molecular formula C18H13FO5 and a molecular weight of 328.30 g/mol. Its IUPAC name is 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
PubChem CID6227020
Molecular FormulaC18H13FO5
Molecular Weight328.30 g/mol
Exact Mass328.07
IUPAC Name2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
SMILESCC(Oc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O)C(=O)O
InChIInChI=1S/C18H13FO5/c1-10(18(21)22)23-12-6-7-13-15(9-12)24-16(17(13)20)8-11-4-2-3-5-14(11)19/h2-10H,1H3,(H,21,22)/b16-8-
InChIKeyNKMIJGBEYOBAOT-PXNMLYILSA-N
XLogP3.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 4967292
(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 7003430
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 5264821
2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 4839627
2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6236165
[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 6315334
2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 5266068
benzyl 2-[[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5265431
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3601167
ethyl 2-[[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5266920
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 19261157
methyl (2S)-2-[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]propanoate
CID 7198127

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
The IUPAC name of 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid (CID 6227020) is 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid.
What is the SMILES notation for 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid is CC(Oc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O)C(=O)O.
What is the InChIKey of 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
The InChIKey is NKMIJGBEYOBAOT-PXNMLYILSA-N. The full InChI is InChI=1S/C18H13FO5/c1-10(18(21)22)23-12-6-7-13-15(9-12)24-16(17(13)20)8-11-4-2-3-5-14(11)19/h2-10H,1H3,(H,21,22)/b16-8-.
What are the key properties of 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid has a molecular weight of 328.30 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid is sourced from PubChem (CID 6227020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).