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

C23H15BrO4 — CID 3277650

IUPAC[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccc(Br)cc2)C3=O)cc1
InChIInChI=1S/C23H15BrO4/c1-14-2-6-16(7-3-14)23(26)27-18-10-11-19-20(13-18)28-21(22(19)25)12-15-4-8-17(24)9-5-15/h2-13H,1H3
InChIKeyYSJXWTNPJZHNRN-UHFFFAOYSA-N
MW435.27 g/mol
LogP5.59
Rot. Bonds3

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

[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate (PubChem CID 3277650) has the molecular formula C23H15BrO4 and a molecular weight of 435.27 g/mol. Its IUPAC name is [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
PubChem CID3277650
Molecular FormulaC23H15BrO4
Molecular Weight435.27 g/mol
Exact Mass434.02
IUPAC Name[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccc(Br)cc2)C3=O)cc1
InChIInChI=1S/C23H15BrO4/c1-14-2-6-16(7-3-14)23(26)27-18-10-11-19-20(13-18)28-21(22(19)25)12-15-4-8-17(24)9-5-15/h2-13H,1H3
InChIKeyYSJXWTNPJZHNRN-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.27
LogP ≤ 55.59
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-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 4684208
[(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
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2015031
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 19260857
[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
CID 19260877
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 95018306
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 3916059
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936
[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate
CID 2008183
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 3993261

Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate?
The IUPAC name of [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate (CID 3277650) is [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate.
What is the SMILES notation for [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate?
The canonical SMILES for [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccc(Br)cc2)C3=O)cc1.
What is the InChIKey of [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate?
The InChIKey is YSJXWTNPJZHNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrO4/c1-14-2-6-16(7-3-14)23(26)27-18-10-11-19-20(13-18)28-21(22(19)25)12-15-4-8-17(24)9-5-15/h2-13H,1H3.
What are the key properties of [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate?
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate has a molecular weight of 435.27 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate is sourced from PubChem (CID 3277650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).