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

C30H30O4 — CID 5234792

IUPAC[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C=C2Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)cc1
InChIInChI=1S/C30H30O4/c1-29(2,3)21-11-7-19(8-12-21)17-26-27(31)24-16-15-23(18-25(24)34-26)33-28(32)20-9-13-22(14-10-20)30(4,5)6/h7-18H,1-6H3
InChIKeyUNOBYERMIIFGLV-UHFFFAOYSA-N
MW454.57 g/mol
LogP7.12
Rot. Bonds3

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

[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate (PubChem CID 5234792) has the molecular formula C30H30O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is [2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
PubChem CID5234792
Molecular FormulaC30H30O4
Molecular Weight454.57 g/mol
Exact Mass454.21
IUPAC Name[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C=C2Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)cc1
InChIInChI=1S/C30H30O4/c1-29(2,3)21-11-7-19(8-12-21)17-26-27(31)24-16-15-23(18-25(24)34-26)33-28(32)20-9-13-22(14-10-20)30(4,5)6/h7-18H,1-6H3
InChIKeyUNOBYERMIIFGLV-UHFFFAOYSA-N
XLogP7.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 57.12
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-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
[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
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316
[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-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
methyl 4-[(Z)-(6-acetyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoate
CID 2017750
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 4684208

Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
The IUPAC name of [2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate (CID 5234792) is [2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
The canonical SMILES for [2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C=C2Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)cc1.
What is the InChIKey of [2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
The InChIKey is UNOBYERMIIFGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O4/c1-29(2,3)21-11-7-19(8-12-21)17-26-27(31)24-16-15-23(18-25(24)34-26)33-28(32)20-9-13-22(14-10-20)30(4,5)6/h7-18H,1-6H3.
What are the key properties of [2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate has a molecular weight of 454.57 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 5234792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).