[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

C27H19FO6 — CID 4729614

IUPAC[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)OC(=Cc3cccc(F)c3)C4=O)c2c1
InChIInChI=1S/C27H19FO6/c1-3-31-18-8-10-22-21(13-18)25(15(2)32-22)27(30)33-19-7-9-20-23(14-19)34-24(26(20)29)12-16-5-4-6-17(28)11-16/h4-14H,3H2,1-2H3
InChIKeyVTUBPTNSZRVOBF-UHFFFAOYSA-N
MW458.44 g/mol
LogP6.11
Rot. Bonds5

About [2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 4729614) has the molecular formula C27H19FO6 and a molecular weight of 458.44 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
PubChem CID4729614
Molecular FormulaC27H19FO6
Molecular Weight458.44 g/mol
Exact Mass458.12
IUPAC Name[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)OC(=Cc3cccc(F)c3)C4=O)c2c1
InChIInChI=1S/C27H19FO6/c1-3-31-18-8-10-22-21(13-18)25(15(2)32-22)27(30)33-19-7-9-20-23(14-19)34-24(26(20)29)12-16-5-4-6-17(28)11-16/h4-14H,3H2,1-2H3
InChIKeyVTUBPTNSZRVOBF-UHFFFAOYSA-N
XLogP6.11
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 6198958
[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 6198966
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 19260999
(2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 4729628
(2Z)-6-ethoxy-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2015838
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 5265125
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 5265100
[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 4729635
[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3940999
[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 4729641
[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 4729612
[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 2018369

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of [2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate (CID 4729614) is [2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for [2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for [2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate is CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)OC(=Cc3cccc(F)c3)C4=O)c2c1.
What is the InChIKey of [2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is VTUBPTNSZRVOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FO6/c1-3-31-18-8-10-22-21(13-18)25(15(2)32-22)27(30)33-19-7-9-20-23(14-19)34-24(26(20)29)12-16-5-4-6-17(28)11-16/h4-14H,3H2,1-2H3.
What are the key properties of [2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?
[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 458.44 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 4729614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).