[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate

C24H17BrO4 — CID 4684208

IUPAC[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
SMILESCCc1ccc(C=C2Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1
InChIInChI=1S/C24H17BrO4/c1-2-15-3-5-16(6-4-15)13-22-23(26)20-12-11-19(14-21(20)29-22)28-24(27)17-7-9-18(25)10-8-17/h3-14H,2H2,1H3
InChIKeyGKGIITGEUYGNTB-UHFFFAOYSA-N
MW449.30 g/mol
LogP5.85
Rot. Bonds4

About [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate

[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate (PubChem CID 4684208) has the molecular formula C24H17BrO4 and a molecular weight of 449.30 g/mol. Its IUPAC name is [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
PubChem CID4684208
Molecular FormulaC24H17BrO4
Molecular Weight449.30 g/mol
Exact Mass448.03
IUPAC Name[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
SMILESCCc1ccc(C=C2Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1
InChIInChI=1S/C24H17BrO4/c1-2-15-3-5-16(6-4-15)13-22-23(26)20-12-11-19(14-21(20)29-22)28-24(27)17-7-9-18(25)10-8-17/h3-14H,2H2,1H3
InChIKeyGKGIITGEUYGNTB-UHFFFAOYSA-N
XLogP5.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 55.85
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-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3277650
[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 2022079
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 3764476
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
CID 3967359
[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908459
[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
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 19260857
[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 5265035
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 3993261
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 95018306

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?
The IUPAC name of [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate (CID 4684208) is [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate.
What is the SMILES notation for [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?
The canonical SMILES for [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate is CCc1ccc(C=C2Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1.
What is the InChIKey of [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?
The InChIKey is GKGIITGEUYGNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrO4/c1-2-15-3-5-16(6-4-15)13-22-23(26)20-12-11-19(14-21(20)29-22)28-24(27)17-7-9-18(25)10-8-17/h3-14H,2H2,1H3.
What are the key properties of [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate has a molecular weight of 449.30 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate is sourced from PubChem (CID 4684208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).