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

C26H23ClO3 — CID 2021123

IUPAC(2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-chlorophenyl)methoxy]-1-benzofuran-3-one
SMILESCC(C)(C)c1ccc(/C=C2/Oc3cc(OCc4ccc(Cl)cc4)ccc3C2=O)cc1
InChIInChI=1S/C26H23ClO3/c1-26(2,3)19-8-4-17(5-9-19)14-24-25(28)22-13-12-21(15-23(22)30-24)29-16-18-6-10-20(27)11-7-18/h4-15H,16H2,1-3H3/b24-14+
InChIKeyLXIDMVJNSAOJIE-ZVHZXABRSA-N
MW418.92 g/mol
LogP6.83
Rot. Bonds4

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

(2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-chlorophenyl)methoxy]-1-benzofuran-3-one (PubChem CID 2021123) 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-[(4-chlorophenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-chlorophenyl)methoxy]-1-benzofuran-3-one
PubChem CID2021123
Molecular FormulaC26H23ClO3
Molecular Weight418.92 g/mol
Exact Mass418.13
IUPAC Name(2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-chlorophenyl)methoxy]-1-benzofuran-3-one
SMILESCC(C)(C)c1ccc(/C=C2/Oc3cc(OCc4ccc(Cl)cc4)ccc3C2=O)cc1
InChIInChI=1S/C26H23ClO3/c1-26(2,3)19-8-4-17(5-9-19)14-24-25(28)22-13-12-21(15-23(22)30-24)29-16-18-6-10-20(27)11-7-18/h4-15H,16H2,1-3H3/b24-14+
InChIKeyLXIDMVJNSAOJIE-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-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 5265733
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
CID 95022154
(2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one
CID 2032890
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 6316690
6-[(4-bromophenyl)methoxy]-2-[(4-bromophenyl)methylidene]-1-benzofuran-3-one
CID 4522752
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2019420
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6532638
(2E)-2-[(4-ethylphenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2007737
2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265807
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methylphenyl)methoxy]-1-benzofuran-3-one
CID 2021193
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 19261025
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[(2-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261037

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-chlorophenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of (2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-chlorophenyl)methoxy]-1-benzofuran-3-one (CID 2021123) is (2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-chlorophenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for (2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-chlorophenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for (2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-chlorophenyl)methoxy]-1-benzofuran-3-one is CC(C)(C)c1ccc(/C=C2/Oc3cc(OCc4ccc(Cl)cc4)ccc3C2=O)cc1.
What is the InChIKey of (2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-chlorophenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is LXIDMVJNSAOJIE-ZVHZXABRSA-N. The full InChI is InChI=1S/C26H23ClO3/c1-26(2,3)19-8-4-17(5-9-19)14-24-25(28)22-13-12-21(15-23(22)30-24)29-16-18-6-10-20(27)11-7-18/h4-15H,16H2,1-3H3/b24-14+.
What are the key properties of (2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-chlorophenyl)methoxy]-1-benzofuran-3-one?
(2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-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-[(4-chlorophenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 2021123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).