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

C23H15FO4 — CID 4729605

IUPAC[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
SMILESCc1cccc(C=C2Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)c1
InChIInChI=1S/C23H15FO4/c1-14-3-2-4-15(11-14)12-21-22(25)19-10-9-18(13-20(19)28-21)27-23(26)16-5-7-17(24)8-6-16/h2-13H,1H3
InChIKeyQYDGXPJTTCQYBK-UHFFFAOYSA-N
MW374.37 g/mol
LogP4.97
Rot. Bonds3

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

[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate (PubChem CID 4729605) has the molecular formula C23H15FO4 and a molecular weight of 374.37 g/mol. Its IUPAC name is [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
PubChem CID4729605
Molecular FormulaC23H15FO4
Molecular Weight374.37 g/mol
Exact Mass374.10
IUPAC Name[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
SMILESCc1cccc(C=C2Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)c1
InChIInChI=1S/C23H15FO4/c1-14-3-2-4-15(11-14)12-21-22(25)19-10-9-18(13-20(19)28-21)27-23(26)16-5-7-17(24)8-6-16/h2-13H,1H3
InChIKeyQYDGXPJTTCQYBK-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

[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 19260808
[(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
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2018603
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 19260816
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 4729595
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2015031
[(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
[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 5265035
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 4729555

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
The IUPAC name of [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate (CID 4729605) is [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate.
What is the SMILES notation for [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
The canonical SMILES for [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate is Cc1cccc(C=C2Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)c1.
What is the InChIKey of [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
The InChIKey is QYDGXPJTTCQYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FO4/c1-14-3-2-4-15(11-14)12-21-22(25)19-10-9-18(13-20(19)28-21)27-23(26)16-5-7-17(24)8-6-16/h2-13H,1H3.
What are the key properties of [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate 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-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate is sourced from PubChem (CID 4729605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).