[(2Z)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate

C24H16ClFO4 — CID 110274228

IUPAC[(2Z)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
SMILESCc1c(OC(=O)C(Cl)c2ccccc2)ccc2c1O/C(=C\c1cccc(F)c1)C2=O
InChIInChI=1S/C24H16ClFO4/c1-14-19(30-24(28)21(25)16-7-3-2-4-8-16)11-10-18-22(27)20(29-23(14)18)13-15-6-5-9-17(26)12-15/h2-13,21H,1H3/b20-13-
InChIKeyMJVJFHZAFXEEFZ-MOSHPQCFSA-N
MW422.84 g/mol
LogP5.64
Rot. Bonds4

About [(2Z)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate

[(2Z)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate (PubChem CID 110274228) has the molecular formula C24H16ClFO4 and a molecular weight of 422.84 g/mol. Its IUPAC name is [(2Z)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate.

Molecular Properties

Compound Name[(2Z)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
PubChem CID110274228
Molecular FormulaC24H16ClFO4
Molecular Weight422.84 g/mol
Exact Mass422.07
IUPAC Name[(2Z)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
SMILESCc1c(OC(=O)C(Cl)c2ccccc2)ccc2c1O/C(=C\c1cccc(F)c1)C2=O
InChIInChI=1S/C24H16ClFO4/c1-14-19(30-24(28)21(25)16-7-3-2-4-8-16)11-10-18-22(27)20(29-23(14)18)13-15-6-5-9-17(26)12-15/h2-13,21H,1H3/b20-13-
InChIKeyMJVJFHZAFXEEFZ-MOSHPQCFSA-N
XLogP5.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.84
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274219
[(2Z)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloropropanoate
CID 110274536
ethyl 2-[[(2Z)-2-benzylidene-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275249
[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274363
ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275248
[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 4836530
[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274265
[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 2018369
[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 2027965
methyl (2R)-2-[[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5423730
[(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398379
ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275235

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?
The IUPAC name of [(2Z)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate (CID 110274228) is [(2Z)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate.
What is the SMILES notation for [(2Z)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?
The canonical SMILES for [(2Z)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate is Cc1c(OC(=O)C(Cl)c2ccccc2)ccc2c1O/C(=C\c1cccc(F)c1)C2=O.
What is the InChIKey of [(2Z)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?
The InChIKey is MJVJFHZAFXEEFZ-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H16ClFO4/c1-14-19(30-24(28)21(25)16-7-3-2-4-8-16)11-10-18-22(27)20(29-23(14)18)13-15-6-5-9-17(26)12-15/h2-13,21H,1H3/b20-13-.
What are the key properties of [(2Z)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate?
[(2Z)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate has a molecular weight of 422.84 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate is sourced from PubChem (CID 110274228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).