(2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one

C16H10BrClO4 — CID 171642181

IUPAC(2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
SMILESCOc1ccc2c(c1Br)O/C(=C\c1ccc(O)cc1Cl)C2=O
InChIInChI=1S/C16H10BrClO4/c1-21-12-5-4-10-15(20)13(22-16(10)14(12)17)6-8-2-3-9(19)7-11(8)18/h2-7,19H,1H3/b13-6-
InChIKeyJTYXMEQSZICUCR-MLPAPPSSSA-N
MW381.61 g/mol
LogP4.43
Rot. Bonds2

About (2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one

(2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one (PubChem CID 171642181) has the molecular formula C16H10BrClO4 and a molecular weight of 381.61 g/mol. Its IUPAC name is (2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
PubChem CID171642181
Molecular FormulaC16H10BrClO4
Molecular Weight381.61 g/mol
Exact Mass379.95
IUPAC Name(2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
SMILESCOc1ccc2c(c1Br)O/C(=C\c1ccc(O)cc1Cl)C2=O
InChIInChI=1S/C16H10BrClO4/c1-21-12-5-4-10-15(20)13(22-16(10)14(12)17)6-8-2-3-9(19)7-11(8)18/h2-7,19H,1H3/b13-6-
InChIKeyJTYXMEQSZICUCR-MLPAPPSSSA-N
XLogP4.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.61
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
CID 171642094
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 3689060
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one
CID 95398598
2-[(2,4-dichlorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 943159
7-bromo-2-[(4-hydroxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one
CID 141359336
7-chloro-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 171130256
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6535206
5,7-dichloro-2-[(2,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 5085004
methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275118
[(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397768
(2Z,9R)-2-[(2,4-dimethoxyphenyl)methylidene]-9-(4-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125429256
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397764

Frequently Asked Questions

What is the IUPAC name of (2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one (CID 171642181) is (2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one is COc1ccc2c(c1Br)O/C(=C\c1ccc(O)cc1Cl)C2=O.
What is the InChIKey of (2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one?
The InChIKey is JTYXMEQSZICUCR-MLPAPPSSSA-N. The full InChI is InChI=1S/C16H10BrClO4/c1-21-12-5-4-10-15(20)13(22-16(10)14(12)17)6-8-2-3-9(19)7-11(8)18/h2-7,19H,1H3/b13-6-.
What are the key properties of (2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one?
(2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one has a molecular weight of 381.61 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one is sourced from PubChem (CID 171642181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).