[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate

C23H17BrClNO6 — CID 95398555

IUPAC[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate
SMILESCOc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)CCc3cc(Cl)no3)cc(C)c2C1=O
InChIInChI=1S/C23H17BrClNO6/c1-12-7-16(30-21(27)6-4-15-11-20(25)26-32-15)10-18-22(12)23(28)19(31-18)9-13-8-14(24)3-5-17(13)29-2/h3,5,7-11H,4,6H2,1-2H3/b19-9-
InChIKeyGEEWGWPXIGBFMW-OCKHKDLRSA-N
MW518.75 g/mol
LogP5.56
Rot. Bonds6

About [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate

[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate (PubChem CID 95398555) has the molecular formula C23H17BrClNO6 and a molecular weight of 518.75 g/mol. Its IUPAC name is [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate.

Molecular Properties

Compound Name[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate
PubChem CID95398555
Molecular FormulaC23H17BrClNO6
Molecular Weight518.75 g/mol
Exact Mass516.99
IUPAC Name[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate
SMILESCOc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)CCc3cc(Cl)no3)cc(C)c2C1=O
InChIInChI=1S/C23H17BrClNO6/c1-12-7-16(30-21(27)6-4-15-11-20(25)26-32-15)10-18-22(12)23(28)19(31-18)9-13-8-14(24)3-5-17(13)29-2/h3,5,7-11H,4,6H2,1-2H3/b19-9-
InChIKeyGEEWGWPXIGBFMW-OCKHKDLRSA-N
XLogP5.56
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 95397683
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate
CID 95398498
[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398411
[(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate
CID 95397681
[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397774
methyl 2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275158
[(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274295
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6535206
[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274864
[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274265
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
CID 2027367
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6519974

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate?
The IUPAC name of [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate (CID 95398555) is [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate.
What is the SMILES notation for [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate?
The canonical SMILES for [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate is COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)CCc3cc(Cl)no3)cc(C)c2C1=O.
What is the InChIKey of [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate?
The InChIKey is GEEWGWPXIGBFMW-OCKHKDLRSA-N. The full InChI is InChI=1S/C23H17BrClNO6/c1-12-7-16(30-21(27)6-4-15-11-20(25)26-32-15)10-18-22(12)23(28)19(31-18)9-13-8-14(24)3-5-17(13)29-2/h3,5,7-11H,4,6H2,1-2H3/b19-9-.
What are the key properties of [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate?
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate has a molecular weight of 518.75 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate is sourced from PubChem (CID 95398555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).