[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate

C24H16O6 — CID 2008183

IUPAC[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate
SMILESCc1ccc(/C=C2/Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)cc1
InChIInChI=1S/C24H16O6/c1-14-2-4-15(5-3-14)10-22-23(25)18-8-7-17(12-20(18)30-22)29-24(26)16-6-9-19-21(11-16)28-13-27-19/h2-12H,13H2,1H3/b22-10+
InChIKeyUGVCTGGUEVKDSZ-LSHDLFTRSA-N
MW400.39 g/mol
LogP4.56
Rot. Bonds3

About [(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate

[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2008183) has the molecular formula C24H16O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is [(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID2008183
Molecular FormulaC24H16O6
Molecular Weight400.39 g/mol
Exact Mass400.09
IUPAC Name[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate
SMILESCc1ccc(/C=C2/Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)cc1
InChIInChI=1S/C24H16O6/c1-14-2-4-15(5-3-14)10-22-23(25)18-8-7-17(12-20(18)30-22)29-24(26)16-6-9-19-21(11-16)28-13-27-19/h2-12H,13H2,1H3/b22-10+
InChIKeyUGVCTGGUEVKDSZ-LSHDLFTRSA-N
XLogP4.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate
CID 15480866
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5264247
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3277650
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 19260857
[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
CID 19260877
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 95018306
[(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate
CID 6316010
methyl 4-[(Z)-(6-acetyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoate
CID 2017750
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2015031
[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4894615
[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2005906

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate (CID 2008183) is [(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate is Cc1ccc(/C=C2/Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)cc1.
What is the InChIKey of [(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is UGVCTGGUEVKDSZ-LSHDLFTRSA-N. The full InChI is InChI=1S/C24H16O6/c1-14-2-4-15(5-3-14)10-22-23(25)18-8-7-17(12-20(18)30-22)29-24(26)16-6-9-19-21(11-16)28-13-27-19/h2-12H,13H2,1H3/b22-10+.
What are the key properties of [(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate?
[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2008183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).