benzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate

C24H17FO5 — CID 3768846

IUPACbenzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESO=C(COc1ccc2c(c1)OC(=Cc1cccc(F)c1)C2=O)OCc1ccccc1
InChIInChI=1S/C24H17FO5/c25-18-8-4-7-17(11-18)12-22-24(27)20-10-9-19(13-21(20)30-22)28-15-23(26)29-14-16-5-2-1-3-6-16/h1-13H,14-15H2
InChIKeyKHZROQFFUCEPOV-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.56
Rot. Bonds6

About benzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate

benzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate (PubChem CID 3768846) has the molecular formula C24H17FO5 and a molecular weight of 404.39 g/mol. Its IUPAC name is benzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
PubChem CID3768846
Molecular FormulaC24H17FO5
Molecular Weight404.39 g/mol
Exact Mass404.11
IUPAC Namebenzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESO=C(COc1ccc2c(c1)OC(=Cc1cccc(F)c1)C2=O)OCc1ccccc1
InChIInChI=1S/C24H17FO5/c25-18-8-4-7-17(11-18)12-22-24(27)20-10-9-19(13-21(20)30-22)28-15-23(26)29-14-16-5-2-1-3-6-16/h1-13H,14-15H2
InChIKeyKHZROQFFUCEPOV-UHFFFAOYSA-N
XLogP4.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4975050
benzyl 2-[[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5265431
2-[[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 6532601
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2019420
(2Z)-2-[(3-fluorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6220541
(2Z)-6-ethoxy-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2015838
benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3538742
[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 2018369
(2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2022185
(2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one
CID 2016141
2-benzylidene-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266201
ethyl 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 6316305

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The IUPAC name of benzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate (CID 3768846) is benzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate.
What is the SMILES notation for benzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The canonical SMILES for benzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is O=C(COc1ccc2c(c1)OC(=Cc1cccc(F)c1)C2=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The InChIKey is KHZROQFFUCEPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FO5/c25-18-8-4-7-17(11-18)12-22-24(27)20-10-9-19(13-21(20)30-22)28-15-23(26)29-14-16-5-2-1-3-6-16/h1-13H,14-15H2.
What are the key properties of benzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
benzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate has a molecular weight of 404.39 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is sourced from PubChem (CID 3768846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).