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

C26H21BrO4 — CID 3632805

IUPAC[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccccc2Br)C3=O)cc1
InChIInChI=1S/C26H21BrO4/c1-26(2,3)18-10-8-16(9-11-18)25(29)30-19-12-13-20-22(15-19)31-23(24(20)28)14-17-6-4-5-7-21(17)27/h4-15H,1-3H3
InChIKeyOPHWLWZDTKUURF-UHFFFAOYSA-N
MW477.35 g/mol
LogP6.58
Rot. Bonds3

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

[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate (PubChem CID 3632805) has the molecular formula C26H21BrO4 and a molecular weight of 477.35 g/mol. Its IUPAC name is [2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
PubChem CID3632805
Molecular FormulaC26H21BrO4
Molecular Weight477.35 g/mol
Exact Mass476.06
IUPAC Name[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccccc2Br)C3=O)cc1
InChIInChI=1S/C26H21BrO4/c1-26(2,3)18-10-8-16(9-11-18)25(29)30-19-12-13-20-22(15-19)31-23(24(20)28)14-17-6-4-5-7-21(17)27/h4-15H,1-3H3
InChIKeyOPHWLWZDTKUURF-UHFFFAOYSA-N
XLogP6.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.35
LogP ≤ 56.58
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

[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 6315635
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5264598
[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
CID 3840251
[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 6315613
[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 6315334
[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 19260941
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4252855
2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 3906270
(2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2006119
[(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 19260914

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
The IUPAC name of [2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate (CID 3632805) is [2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
The canonical SMILES for [2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccccc2Br)C3=O)cc1.
What is the InChIKey of [2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
The InChIKey is OPHWLWZDTKUURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrO4/c1-26(2,3)18-10-8-16(9-11-18)25(29)30-19-12-13-20-22(15-19)31-23(24(20)28)14-17-6-4-5-7-21(17)27/h4-15H,1-3H3.
What are the key properties of [2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate has a molecular weight of 477.35 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 3632805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).