[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate

C24H17FO5 — CID 5265035

IUPAC[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
SMILESCCOc1ccc(C=C2Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)cc1
InChIInChI=1S/C24H17FO5/c1-2-28-18-9-3-15(4-10-18)13-22-23(26)20-12-11-19(14-21(20)30-22)29-24(27)16-5-7-17(25)8-6-16/h3-14H,2H2,1H3
InChIKeyBKXYEGIPDVMXLH-UHFFFAOYSA-N
MW404.39 g/mol
LogP5.06
Rot. Bonds5

About [2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate

[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate (PubChem CID 5265035) has the molecular formula C24H17FO5 and a molecular weight of 404.39 g/mol. Its IUPAC name is [2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
PubChem CID5265035
Molecular FormulaC24H17FO5
Molecular Weight404.39 g/mol
Exact Mass404.11
IUPAC Name[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
SMILESCCOc1ccc(C=C2Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)cc1
InChIInChI=1S/C24H17FO5/c1-2-28-18-9-3-15(4-10-18)13-22-23(26)20-12-11-19(14-21(20)30-22)29-24(27)16-5-7-17(25)8-6-16/h3-14H,2H2,1H3
InChIKeyBKXYEGIPDVMXLH-UHFFFAOYSA-N
XLogP5.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 19260857
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5264247
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5264598
[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 6315613
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 19260971
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 4729605
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate
CID 18835867
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2024380
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 4684208
methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5265976

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
The IUPAC name of [2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate (CID 5265035) is [2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate.
What is the SMILES notation for [2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
The canonical SMILES for [2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate is CCOc1ccc(C=C2Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)cc1.
What is the InChIKey of [2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
The InChIKey is BKXYEGIPDVMXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FO5/c1-2-28-18-9-3-15(4-10-18)13-22-23(26)20-12-11-19(14-21(20)30-22)29-24(27)16-5-7-17(25)8-6-16/h3-14H,2H2,1H3.
What are the key properties of [2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate has a molecular weight of 404.39 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate is sourced from PubChem (CID 5265035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).