[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate

C23H15FO4 — CID 5264247

IUPAC[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccc(F)cc2)C3=O)cc1
InChIInChI=1S/C23H15FO4/c1-14-2-6-16(7-3-14)23(26)27-18-10-11-19-20(13-18)28-21(22(19)25)12-15-4-8-17(24)9-5-15/h2-13H,1H3
InChIKeyCIVIHHUMPYDHMW-UHFFFAOYSA-N
MW374.37 g/mol
LogP4.97
Rot. Bonds3

About [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate

[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate (PubChem CID 5264247) has the molecular formula C23H15FO4 and a molecular weight of 374.37 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
PubChem CID5264247
Molecular FormulaC23H15FO4
Molecular Weight374.37 g/mol
Exact Mass374.10
IUPAC Name[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccc(F)cc2)C3=O)cc1
InChIInChI=1S/C23H15FO4/c1-14-2-6-16(7-3-14)23(26)27-18-10-11-19-20(13-18)28-21(22(19)25)12-15-4-8-17(24)9-5-15/h2-13H,1H3
InChIKeyCIVIHHUMPYDHMW-UHFFFAOYSA-N
XLogP4.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
[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-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3277650
[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 5265035
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 4729605
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 19260857
[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
CID 19260877
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 95018306
6-[2-(4-fluorophenyl)-2-oxoethoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 5266143
[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate
CID 2008183
[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-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate?
The IUPAC name of [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate (CID 5264247) is [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccc(F)cc2)C3=O)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate?
The InChIKey is CIVIHHUMPYDHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FO4/c1-14-2-6-16(7-3-14)23(26)27-18-10-11-19-20(13-18)28-21(22(19)25)12-15-4-8-17(24)9-5-15/h2-13H,1H3.
What are the key properties of [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate?
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate has a molecular weight of 374.37 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate is sourced from PubChem (CID 5264247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).