(2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one

C23H17BrO3 — CID 6532616

IUPAC(2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one
SMILESCc1cccc(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c1
InChIInChI=1S/C23H17BrO3/c1-15-3-2-4-17(11-15)12-22-23(25)20-10-9-19(13-21(20)27-22)26-14-16-5-7-18(24)8-6-16/h2-13H,14H2,1H3/b22-12-
InChIKeyHSNYAOLJAOCBDZ-UUYOSTAYSA-N
MW421.29 g/mol
LogP5.95
Rot. Bonds4

About (2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one

(2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 6532616) has the molecular formula C23H17BrO3 and a molecular weight of 421.29 g/mol. Its IUPAC name is (2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one
PubChem CID6532616
Molecular FormulaC23H17BrO3
Molecular Weight421.29 g/mol
Exact Mass420.04
IUPAC Name(2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one
SMILESCc1cccc(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c1
InChIInChI=1S/C23H17BrO3/c1-15-3-2-4-17(11-15)12-22-23(25)20-10-9-19(13-21(20)27-22)26-14-16-5-7-18(24)8-6-16/h2-13H,14H2,1H3/b22-12-
InChIKeyHSNYAOLJAOCBDZ-UUYOSTAYSA-N
XLogP5.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3810008
6-[(4-bromophenyl)methoxy]-2-[(4-bromophenyl)methylidene]-1-benzofuran-3-one
CID 4522752
2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861283
(2Z)-6-[(2-methylphenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one
CID 6532546
(2Z)-2-[(3-fluorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6220541
2-[(4-bromophenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 3904736
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methylphenyl)methoxy]-1-benzofuran-3-one
CID 2021193
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2019420
(2E)-2-[(4-ethylphenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2007737
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 19261025
6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5265656
2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861252

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one (CID 6532616) is (2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one is Cc1cccc(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c1.
What is the InChIKey of (2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is HSNYAOLJAOCBDZ-UUYOSTAYSA-N. The full InChI is InChI=1S/C23H17BrO3/c1-15-3-2-4-17(11-15)12-22-23(25)20-10-9-19(13-21(20)27-22)26-14-16-5-7-18(24)8-6-16/h2-13H,14H2,1H3/b22-12-.
What are the key properties of (2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one?
(2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 421.29 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 6532616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).