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

C21H15ClFNO8 — CID 4907305

IUPAC2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)COc1ccc2c(c1)OC(=Cc1c(F)cccc1Cl)C2=O)C(=O)O
InChIInChI=1S/C21H15ClFNO8/c22-13-2-1-3-14(23)12(13)7-17-20(28)11-5-4-10(6-16(11)32-17)31-9-18(25)24-15(21(29)30)8-19(26)27/h1-7,15H,8-9H2,(H,24,25)(H,26,27)(H,29,30)
InChIKeyDTKRKCJDJJLZTK-UHFFFAOYSA-N
MW463.80 g/mol
LogP2.52
Rot. Bonds8

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

2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid (PubChem CID 4907305) has the molecular formula C21H15ClFNO8 and a molecular weight of 463.80 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid
PubChem CID4907305
Molecular FormulaC21H15ClFNO8
Molecular Weight463.80 g/mol
Exact Mass463.05
IUPAC Name2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)COc1ccc2c(c1)OC(=Cc1c(F)cccc1Cl)C2=O)C(=O)O
InChIInChI=1S/C21H15ClFNO8/c22-13-2-1-3-14(23)12(13)7-17-20(28)11-5-4-10(6-16(11)32-17)31-9-18(25)24-15(21(29)30)8-19(26)27/h1-7,15H,8-9H2,(H,24,25)(H,26,27)(H,29,30)
InChIKeyDTKRKCJDJJLZTK-UHFFFAOYSA-N
XLogP2.52
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.80
LogP ≤ 52.52
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

2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 4900457
propan-2-yl 2-[[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 2004484
2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265797
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 6317306
2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid
CID 4967074
2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 3741550
methyl (2S)-2-[[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 2015005
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 3984312
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
CID 5264645
2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265857
3-hydroxy-2-[[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 4976476
[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
CID 2021148

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid (CID 4907305) is 2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid is O=C(O)CC(NC(=O)COc1ccc2c(c1)OC(=Cc1c(F)cccc1Cl)C2=O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid?
The InChIKey is DTKRKCJDJJLZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO8/c22-13-2-1-3-14(23)12(13)7-17-20(28)11-5-4-10(6-16(11)32-17)31-9-18(25)24-15(21(29)30)8-19(26)27/h1-7,15H,8-9H2,(H,24,25)(H,26,27)(H,29,30).
What are the key properties of 2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid?
2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid has a molecular weight of 463.80 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid is sourced from PubChem (CID 4907305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).