(2Z)-5-bromo-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one

C17H13BrO2 — CID 18823422

IUPAC(2Z)-5-bromo-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
SMILESCCc1ccc(/C=C2\Oc3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C17H13BrO2/c1-2-11-3-5-12(6-4-11)9-16-17(19)14-10-13(18)7-8-15(14)20-16/h3-10H,2H2,1H3/b16-9-
InChIKeyQQWKNGQTPZCBCR-SXGWCWSVSA-N
MW329.19 g/mol
LogP4.63
Rot. Bonds2

About (2Z)-5-bromo-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one

(2Z)-5-bromo-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 18823422) has the molecular formula C17H13BrO2 and a molecular weight of 329.19 g/mol. Its IUPAC name is (2Z)-5-bromo-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-5-bromo-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
PubChem CID18823422
Molecular FormulaC17H13BrO2
Molecular Weight329.19 g/mol
Exact Mass328.01
IUPAC Name(2Z)-5-bromo-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
SMILESCCc1ccc(/C=C2\Oc3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C17H13BrO2/c1-2-11-3-5-12(6-4-11)9-16-17(19)14-10-13(18)7-8-15(14)20-16/h3-10H,2H2,1H3/b16-9-
InChIKeyQQWKNGQTPZCBCR-SXGWCWSVSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(4-bromophenyl)methylidene]-5-methyl-1-benzofuran-3-one
CID 18823524
(2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-1-benzofuran-3-one
CID 50905816
(2Z)-5-chloro-2-[(4-ethylphenyl)methylidene]-6-methyl-1-benzofuran-3-one
CID 44850299
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 4684208
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 3764476
3-[(Z)-(5-ethyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
CID 13319807
(2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 18823392
6-[(4-bromophenyl)methoxy]-2-[(4-bromophenyl)methylidene]-1-benzofuran-3-one
CID 4522752
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methylphenyl)methoxy]-1-benzofuran-3-one
CID 2021193
[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908459
(2E)-2-[(4-ethylphenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2007737
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6532638

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-bromo-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-5-bromo-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one (CID 18823422) is (2Z)-5-bromo-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-5-bromo-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-5-bromo-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one is CCc1ccc(/C=C2\Oc3ccc(Br)cc3C2=O)cc1.
What is the InChIKey of (2Z)-5-bromo-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is QQWKNGQTPZCBCR-SXGWCWSVSA-N. The full InChI is InChI=1S/C17H13BrO2/c1-2-11-3-5-12(6-4-11)9-16-17(19)14-10-13(18)7-8-15(14)20-16/h3-10H,2H2,1H3/b16-9-.
What are the key properties of (2Z)-5-bromo-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one?
(2Z)-5-bromo-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 329.19 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-bromo-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 18823422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).