[(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate

C24H24O5 — CID 110274947

IUPAC[(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
SMILESCC(C)(C)c1ccc(/C=C2\Oc3cc(OC(=O)C4CCCO4)ccc3C2=O)cc1
InChIInChI=1S/C24H24O5/c1-24(2,3)16-8-6-15(7-9-16)13-21-22(25)18-11-10-17(14-20(18)29-21)28-23(26)19-5-4-12-27-19/h6-11,13-14,19H,4-5,12H2,1-3H3/b21-13-
InChIKeyKHGKJAFVOVVEEV-BKUYFWCQSA-N
MW392.45 g/mol
LogP4.68
Rot. Bonds3

About [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate

[(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate (PubChem CID 110274947) has the molecular formula C24H24O5 and a molecular weight of 392.45 g/mol. Its IUPAC name is [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate.

Molecular Properties

Compound Name[(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
PubChem CID110274947
Molecular FormulaC24H24O5
Molecular Weight392.45 g/mol
Exact Mass392.16
IUPAC Name[(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
SMILESCC(C)(C)c1ccc(/C=C2\Oc3cc(OC(=O)C4CCCO4)ccc3C2=O)cc1
InChIInChI=1S/C24H24O5/c1-24(2,3)16-8-6-15(7-9-16)13-21-22(25)18-11-10-17(14-20(18)29-21)28-23(26)19-5-4-12-27-19/h6-11,13-14,19H,4-5,12H2,1-3H3/b21-13-
InChIKeyKHGKJAFVOVVEEV-BKUYFWCQSA-N
XLogP4.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274925
[(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274916
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5264598
[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 6315613
[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 19260941
[(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
[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 19260974
[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274959
[(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274900
[(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
CID 110274044

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
The IUPAC name of [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate (CID 110274947) is [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate.
What is the SMILES notation for [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
The canonical SMILES for [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate is CC(C)(C)c1ccc(/C=C2\Oc3cc(OC(=O)C4CCCO4)ccc3C2=O)cc1.
What is the InChIKey of [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
The InChIKey is KHGKJAFVOVVEEV-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H24O5/c1-24(2,3)16-8-6-15(7-9-16)13-21-22(25)18-11-10-17(14-20(18)29-21)28-23(26)19-5-4-12-27-19/h6-11,13-14,19H,4-5,12H2,1-3H3/b21-13-.
What are the key properties of [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
[(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate is sourced from PubChem (CID 110274947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).