(2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one

C26H23ClO3 — CID 2032890

IUPAC(2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one
SMILESCC(C)(C)c1ccc(/C=C2/Oc3cc(OCc4ccccc4Cl)ccc3C2=O)cc1
InChIInChI=1S/C26H23ClO3/c1-26(2,3)19-10-8-17(9-11-19)14-24-25(28)21-13-12-20(15-23(21)30-24)29-16-18-6-4-5-7-22(18)27/h4-15H,16H2,1-3H3/b24-14+
InChIKeyRJXYSTWUMXLZOH-ZVHZXABRSA-N
MW418.92 g/mol
LogP6.83
Rot. Bonds4

About (2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one

(2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one (PubChem CID 2032890) has the molecular formula C26H23ClO3 and a molecular weight of 418.92 g/mol. Its IUPAC name is (2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one
PubChem CID2032890
Molecular FormulaC26H23ClO3
Molecular Weight418.92 g/mol
Exact Mass418.13
IUPAC Name(2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one
SMILESCC(C)(C)c1ccc(/C=C2/Oc3cc(OCc4ccccc4Cl)ccc3C2=O)cc1
InChIInChI=1S/C26H23ClO3/c1-26(2,3)19-10-8-17(9-11-19)14-24-25(28)21-13-12-20(15-23(21)30-24)29-16-18-6-4-5-7-22(18)27/h4-15H,16H2,1-3H3/b24-14+
InChIKeyRJXYSTWUMXLZOH-ZVHZXABRSA-N
XLogP6.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-chlorophenyl)methoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 4244641
6-[(2-chlorophenyl)methoxy]-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 3538773
2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one
CID 3880430
(2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-chlorophenyl)methoxy]-1-benzofuran-3-one
CID 2021123
2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265807
(2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 19261053
2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265805
2-benzylidene-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5265515
(2Z)-6-[(2,4-dichlorophenyl)methoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 19261054
2-[(4-bromophenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 3904736
2-[(3-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 4861152
(2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2005834

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of (2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one (CID 2032890) is (2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for (2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for (2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one is CC(C)(C)c1ccc(/C=C2/Oc3cc(OCc4ccccc4Cl)ccc3C2=O)cc1.
What is the InChIKey of (2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is RJXYSTWUMXLZOH-ZVHZXABRSA-N. The full InChI is InChI=1S/C26H23ClO3/c1-26(2,3)19-10-8-17(9-11-19)14-24-25(28)21-13-12-20(15-23(21)30-24)29-16-18-6-4-5-7-22(18)27/h4-15H,16H2,1-3H3/b24-14+.
What are the key properties of (2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one?
(2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 418.92 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 2032890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).