(2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one

C17H13BrO4 — CID 60593765

IUPAC(2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
SMILESCOc1cc(/C=C2/Cc3c(O)cccc3C2=O)c(Br)cc1O
InChIInChI=1S/C17H13BrO4/c1-22-16-7-9(13(18)8-15(16)20)5-10-6-12-11(17(10)21)3-2-4-14(12)19/h2-5,7-8,19-20H,6H2,1H3/b10-5-
InChIKeyRISXNQZXPDGAIF-YHYXMXQVSA-N
MW361.19 g/mol
LogP3.69
Rot. Bonds2

About (2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one

(2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one (PubChem CID 60593765) has the molecular formula C17H13BrO4 and a molecular weight of 361.19 g/mol. Its IUPAC name is (2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
PubChem CID60593765
Molecular FormulaC17H13BrO4
Molecular Weight361.19 g/mol
Exact Mass360.00
IUPAC Name(2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
SMILESCOc1cc(/C=C2/Cc3c(O)cccc3C2=O)c(Br)cc1O
InChIInChI=1S/C17H13BrO4/c1-22-16-7-9(13(18)8-15(16)20)5-10-6-12-11(17(10)21)3-2-4-14(12)19/h2-5,7-8,19-20H,6H2,1H3/b10-5-
InChIKeyRISXNQZXPDGAIF-YHYXMXQVSA-N
XLogP3.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one
CID 24583148
(2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 99894080
(2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one
CID 2697166
(2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one
CID 24583172
(2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 24583137
(2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 9447285
4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one
CID 175378846
(2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
CID 17476606
(2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
CID 99871922
(2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 52771967
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 798139
(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one
CID 5386986

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one?
The IUPAC name of (2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one (CID 60593765) is (2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one.
What is the SMILES notation for (2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one?
The canonical SMILES for (2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one is COc1cc(/C=C2/Cc3c(O)cccc3C2=O)c(Br)cc1O.
What is the InChIKey of (2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one?
The InChIKey is RISXNQZXPDGAIF-YHYXMXQVSA-N. The full InChI is InChI=1S/C17H13BrO4/c1-22-16-7-9(13(18)8-15(16)20)5-10-6-12-11(17(10)21)3-2-4-14(12)19/h2-5,7-8,19-20H,6H2,1H3/b10-5-.
What are the key properties of (2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one?
(2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one has a molecular weight of 361.19 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one is sourced from PubChem (CID 60593765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).