[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2E)-2-(3-oxo-2-benzofuran-1-ylidene)acetate

C19H13ClO5 — CID 22305557

IUPAC[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2E)-2-(3-oxo-2-benzofuran-1-ylidene)acetate
SMILESCC(OC(=O)/C=C1/OC(=O)c2ccccc21)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClO5/c1-11(18(22)12-6-8-13(20)9-7-12)24-17(21)10-16-14-4-2-3-5-15(14)19(23)25-16/h2-11H,1H3/b16-10+
InChIKeyVINPVDRKYALXMY-MHWRWJLKSA-N
MW356.76 g/mol
LogP3.67
Rot. Bonds4

About [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2E)-2-(3-oxo-2-benzofuran-1-ylidene)acetate

[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2E)-2-(3-oxo-2-benzofuran-1-ylidene)acetate (PubChem CID 22305557) has the molecular formula C19H13ClO5 and a molecular weight of 356.76 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2E)-2-(3-oxo-2-benzofuran-1-ylidene)acetate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2E)-2-(3-oxo-2-benzofuran-1-ylidene)acetate
PubChem CID22305557
Molecular FormulaC19H13ClO5
Molecular Weight356.76 g/mol
Exact Mass356.05
IUPAC Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2E)-2-(3-oxo-2-benzofuran-1-ylidene)acetate
SMILESCC(OC(=O)/C=C1/OC(=O)c2ccccc21)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClO5/c1-11(18(22)12-6-8-13(20)9-7-12)24-17(21)10-16-14-4-2-3-5-15(14)19(23)25-16/h2-11H,1H3/b16-10+
InChIKeyVINPVDRKYALXMY-MHWRWJLKSA-N
XLogP3.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7860673
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8521664
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786908
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8521665
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749903
tert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate
CID 15669798
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786517
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476787
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239266
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 7522177
(2S)-2-(2-chlorophenoxy)-1-(4-chlorophenyl)propan-1-one
CID 891501
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779917

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2E)-2-(3-oxo-2-benzofuran-1-ylidene)acetate?
The IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2E)-2-(3-oxo-2-benzofuran-1-ylidene)acetate (CID 22305557) is [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2E)-2-(3-oxo-2-benzofuran-1-ylidene)acetate.
What is the SMILES notation for [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2E)-2-(3-oxo-2-benzofuran-1-ylidene)acetate?
The canonical SMILES for [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2E)-2-(3-oxo-2-benzofuran-1-ylidene)acetate is CC(OC(=O)/C=C1/OC(=O)c2ccccc21)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2E)-2-(3-oxo-2-benzofuran-1-ylidene)acetate?
The InChIKey is VINPVDRKYALXMY-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H13ClO5/c1-11(18(22)12-6-8-13(20)9-7-12)24-17(21)10-16-14-4-2-3-5-15(14)19(23)25-16/h2-11H,1H3/b16-10+.
What are the key properties of [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2E)-2-(3-oxo-2-benzofuran-1-ylidene)acetate?
[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2E)-2-(3-oxo-2-benzofuran-1-ylidene)acetate has a molecular weight of 356.76 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2E)-2-(3-oxo-2-benzofuran-1-ylidene)acetate is sourced from PubChem (CID 22305557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).