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

C23H15FO5 — CID 1192620

IUPAC[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
SMILESCOc1ccc(C=C2Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)cc1
InChIInChI=1S/C23H15FO5/c1-27-17-8-2-14(3-9-17)12-21-22(25)19-11-10-18(13-20(19)29-21)28-23(26)15-4-6-16(24)7-5-15/h2-13H,1H3
InChIKeyWHLACBMMGQXNES-UHFFFAOYSA-N
MW390.37 g/mol
LogP4.67
Rot. Bonds4

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

[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate (PubChem CID 1192620) has the molecular formula C23H15FO5 and a molecular weight of 390.37 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
PubChem CID1192620
Molecular FormulaC23H15FO5
Molecular Weight390.37 g/mol
Exact Mass390.09
IUPAC Name[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
SMILESCOc1ccc(C=C2Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)cc1
InChIInChI=1S/C23H15FO5/c1-27-17-8-2-14(3-9-17)12-21-22(25)19-11-10-18(13-20(19)29-21)28-23(26)15-4-6-16(24)7-5-15/h2-13H,1H3
InChIKeyWHLACBMMGQXNES-UHFFFAOYSA-N
XLogP4.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.67
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

[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
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316
[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 5265035
[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate
CID 1192625
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4029131
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561
6-[2-(4-fluorophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5266200
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 4729605
[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 6315334
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
The IUPAC name of [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate (CID 1192620) is [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate is COc1ccc(C=C2Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
The InChIKey is WHLACBMMGQXNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FO5/c1-27-17-8-2-14(3-9-17)12-21-22(25)19-11-10-18(13-20(19)29-21)28-23(26)15-4-6-16(24)7-5-15/h2-13H,1H3.
What are the key properties of [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate has a molecular weight of 390.37 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate is sourced from PubChem (CID 1192620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).