[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate

C22H19ClO4 — CID 5264752

IUPAC[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate
SMILESO=C1C(=Cc2ccccc2Cl)Oc2cc(OC(=O)C3CCCCC3)ccc21
InChIInChI=1S/C22H19ClO4/c23-18-9-5-4-8-15(18)12-20-21(24)17-11-10-16(13-19(17)27-20)26-22(25)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2
InChIKeyWCOGBCQSVQQTAP-UHFFFAOYSA-N
MW382.84 g/mol
LogP5.44
Rot. Bonds3

About [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate

[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate (PubChem CID 5264752) has the molecular formula C22H19ClO4 and a molecular weight of 382.84 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate
PubChem CID5264752
Molecular FormulaC22H19ClO4
Molecular Weight382.84 g/mol
Exact Mass382.10
IUPAC Name[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate
SMILESO=C1C(=Cc2ccccc2Cl)Oc2cc(OC(=O)C3CCCCC3)ccc21
InChIInChI=1S/C22H19ClO4/c23-18-9-5-4-8-15(18)12-20-21(24)17-11-10-16(13-19(17)27-20)26-22(25)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2
InChIKeyWCOGBCQSVQQTAP-UHFFFAOYSA-N
XLogP5.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.84
LogP ≤ 55.44
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-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 5263943
[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 2031611
[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate
CID 2021592
[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 3761439
[(2E)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 945808
[(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274916
[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 940852
[(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 2031575
4-[[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163163647
[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 19260974
[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 941262
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 6198889

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate?
The IUPAC name of [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate (CID 5264752) is [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate?
The canonical SMILES for [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate is O=C1C(=Cc2ccccc2Cl)Oc2cc(OC(=O)C3CCCCC3)ccc21.
What is the InChIKey of [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate?
The InChIKey is WCOGBCQSVQQTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO4/c23-18-9-5-4-8-15(18)12-20-21(24)17-11-10-16(13-19(17)27-20)26-22(25)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2.
What are the key properties of [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate?
[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate has a molecular weight of 382.84 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate is sourced from PubChem (CID 5264752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).