[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate

C20H11FO5 — CID 4243412

IUPAC[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1ccco1)C2=O)c1ccc(F)cc1
InChIInChI=1S/C20H11FO5/c21-13-5-3-12(4-6-13)20(23)25-15-7-8-16-17(11-15)26-18(19(16)22)10-14-2-1-9-24-14/h1-11H
InChIKeyWCRPTCUHIVOADO-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.25
Rot. Bonds3

About [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate

[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate (PubChem CID 4243412) has the molecular formula C20H11FO5 and a molecular weight of 350.30 g/mol. Its IUPAC name is [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
PubChem CID4243412
Molecular FormulaC20H11FO5
Molecular Weight350.30 g/mol
Exact Mass350.06
IUPAC Name[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1ccco1)C2=O)c1ccc(F)cc1
InChIInChI=1S/C20H11FO5/c21-13-5-3-12(4-6-13)20(23)25-15-7-8-16-17(11-15)26-18(19(16)22)10-14-2-1-9-24-14/h1-11H
InChIKeyWCRPTCUHIVOADO-UHFFFAOYSA-N
XLogP4.25
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 2010438
[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 6315613
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5264598
[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2024380
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5264247
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 4729605
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2018603
[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 5009227
[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 5265035
[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 943647
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
The IUPAC name of [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate (CID 4243412) is [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate.
What is the SMILES notation for [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
The canonical SMILES for [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate is O=C(Oc1ccc2c(c1)OC(=Cc1ccco1)C2=O)c1ccc(F)cc1.
What is the InChIKey of [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
The InChIKey is WCRPTCUHIVOADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11FO5/c21-13-5-3-12(4-6-13)20(23)25-15-7-8-16-17(11-15)26-18(19(16)22)10-14-2-1-9-24-14/h1-11H.
What are the key properties of [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate has a molecular weight of 350.30 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate is sourced from PubChem (CID 4243412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).