(5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one

C17H9Br2ClO4 — CID 5472704

IUPAC(5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one
SMILESO=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2ccc(O)c(Cl)c2)=C1Br
InChIInChI=1S/C17H9Br2ClO4/c18-10-5-8(1-3-12(10)21)6-14-15(16(19)17(23)24-14)9-2-4-13(22)11(20)7-9/h1-7,21-22H/b14-6-
InChIKeyQHIKKPMDFHDGFT-NSIKDUERSA-N
MW472.52 g/mol
LogP5.22
Rot. Bonds2

About (5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one

(5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one (PubChem CID 5472704) has the molecular formula C17H9Br2ClO4 and a molecular weight of 472.52 g/mol. Its IUPAC name is (5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one.

Molecular Properties

Compound Name(5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one
PubChem CID5472704
Molecular FormulaC17H9Br2ClO4
Molecular Weight472.52 g/mol
Exact Mass469.86
IUPAC Name(5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one
SMILESO=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2ccc(O)c(Cl)c2)=C1Br
InChIInChI=1S/C17H9Br2ClO4/c18-10-5-8(1-3-12(10)21)6-14-15(16(19)17(23)24-14)9-2-4-13(22)11(20)7-9/h1-7,21-22H/b14-6-
InChIKeyQHIKKPMDFHDGFT-NSIKDUERSA-N
XLogP5.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one?
The IUPAC name of (5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one (CID 5472704) is (5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one.
What is the SMILES notation for (5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one?
The canonical SMILES for (5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one is O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2ccc(O)c(Cl)c2)=C1Br.
What is the InChIKey of (5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one?
The InChIKey is QHIKKPMDFHDGFT-NSIKDUERSA-N. The full InChI is InChI=1S/C17H9Br2ClO4/c18-10-5-8(1-3-12(10)21)6-14-15(16(19)17(23)24-14)9-2-4-13(22)11(20)7-9/h1-7,21-22H/b14-6-.
What are the key properties of (5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one?
(5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one has a molecular weight of 472.52 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one is sourced from PubChem (CID 5472704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).