1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone

C12H11ClO4 — CID 53496008

IUPAC1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone
SMILESCC(=O)C1(C(C)=O)Oc2ccc(Cl)cc2C1O
InChIInChI=1S/C12H11ClO4/c1-6(14)12(7(2)15)11(16)9-5-8(13)3-4-10(9)17-12/h3-5,11,16H,1-2H3
InChIKeyPTKYWJMLXIKCSL-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.68
Rot. Bonds2

About 1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone

1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone (PubChem CID 53496008) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is 1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone.

Molecular Properties

Compound Name1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone
PubChem CID53496008
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Name1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone
SMILESCC(=O)C1(C(C)=O)Oc2ccc(Cl)cc2C1O
InChIInChI=1S/C12H11ClO4/c1-6(14)12(7(2)15)11(16)9-5-8(13)3-4-10(9)17-12/h3-5,11,16H,1-2H3
InChIKeyPTKYWJMLXIKCSL-UHFFFAOYSA-N
XLogP1.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide
CID 18645527
5-chloro-2-methyl-2,3-dihydro-1-benzofuran-3-carbonyl chloride
CID 23453103
N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
CID 54520683
1-[2-acetyl-3-(4-chlorobenzoyl)oxiran-2-yl]ethanone
CID 101104031
diethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate
CID 102344617
diethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate
CID 53495592
diethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate
CID 102344620
6-chloro-1',1'-dimethylspiro[3,4-dihydrochromene-2,4'-cyclohexane]-4-ol
CID 114714557
(4S)-6-chloro-3'-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol
CID 106825045
tert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate
CID 15743518
(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol
CID 104949252
diethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate
CID 53495731

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone?
The IUPAC name of 1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone (CID 53496008) is 1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone.
What is the SMILES notation for 1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone?
The canonical SMILES for 1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone is CC(=O)C1(C(C)=O)Oc2ccc(Cl)cc2C1O.
What is the InChIKey of 1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone?
The InChIKey is PTKYWJMLXIKCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4/c1-6(14)12(7(2)15)11(16)9-5-8(13)3-4-10(9)17-12/h3-5,11,16H,1-2H3.
What are the key properties of 1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone?
1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone has a molecular weight of 254.67 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone is sourced from PubChem (CID 53496008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).