[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate

C29H28O4 — CID 19260941

IUPAC[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate
SMILESCC(C)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)cc1
InChIInChI=1S/C29H28O4/c1-18(2)20-8-6-19(7-9-20)16-26-27(30)24-15-14-23(17-25(24)33-26)32-28(31)21-10-12-22(13-11-21)29(3,4)5/h6-18H,1-5H3/b26-16-
InChIKeyQOXKTOFALVUXDZ-QQXSKIMKSA-N
MW440.54 g/mol
LogP6.94
Rot. Bonds4

About [(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate

[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate (PubChem CID 19260941) has the molecular formula C29H28O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is [(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate
PubChem CID19260941
Molecular FormulaC29H28O4
Molecular Weight440.54 g/mol
Exact Mass440.20
IUPAC Name[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate
SMILESCC(C)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)cc1
InChIInChI=1S/C29H28O4/c1-18(2)20-8-6-19(7-9-20)16-26-27(30)24-15-14-23(17-25(24)33-26)32-28(31)21-10-12-22(13-11-21)29(3,4)5/h6-18H,1-5H3/b26-16-
InChIKeyQOXKTOFALVUXDZ-QQXSKIMKSA-N
XLogP6.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.94
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-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate
CID 5264330
[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
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316
[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 19260974
[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 3632805
[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 6315635
[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 2022079
[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
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate?
The IUPAC name of [(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate (CID 19260941) is [(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate?
The canonical SMILES for [(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate is CC(C)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)cc1.
What is the InChIKey of [(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate?
The InChIKey is QOXKTOFALVUXDZ-QQXSKIMKSA-N. The full InChI is InChI=1S/C29H28O4/c1-18(2)20-8-6-19(7-9-20)16-26-27(30)24-15-14-23(17-25(24)33-26)32-28(31)21-10-12-22(13-11-21)29(3,4)5/h6-18H,1-5H3/b26-16-.
What are the key properties of [(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate?
[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate has a molecular weight of 440.54 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 19260941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).