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

C17H8Br3ClO4 — CID 10007748

IUPAC(5Z)-4-(3-bromo-4-hydroxyphenyl)-3-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one
SMILESO=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1Cl
InChIInChI=1S/C17H8Br3ClO4/c18-9-6-8(1-2-12(9)22)14-13(25-17(24)15(14)21)5-7-3-10(19)16(23)11(20)4-7/h1-6,22-23H/b13-5-
InChIKeyFEHAPSSBKNKXHJ-ACAGNQJTSA-N
MW551.41 g/mol
LogP5.93
Rot. Bonds2

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

(5Z)-4-(3-bromo-4-hydroxyphenyl)-3-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one (PubChem CID 10007748) has the molecular formula C17H8Br3ClO4 and a molecular weight of 551.41 g/mol. Its IUPAC name is (5Z)-4-(3-bromo-4-hydroxyphenyl)-3-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one.

Molecular Properties

Compound Name(5Z)-4-(3-bromo-4-hydroxyphenyl)-3-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one
PubChem CID10007748
Molecular FormulaC17H8Br3ClO4
Molecular Weight551.41 g/mol
Exact Mass547.77
IUPAC Name(5Z)-4-(3-bromo-4-hydroxyphenyl)-3-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one
SMILESO=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1Cl
InChIInChI=1S/C17H8Br3ClO4/c18-9-6-8(1-2-12(9)22)14-13(25-17(24)15(14)21)5-7-3-10(19)16(23)11(20)4-7/h1-6,22-23H/b13-5-
InChIKeyFEHAPSSBKNKXHJ-ACAGNQJTSA-N
XLogP5.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.41
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5Z)-4-(3-bromo-4-hydroxyphenyl)-3-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one?
The IUPAC name of (5Z)-4-(3-bromo-4-hydroxyphenyl)-3-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one (CID 10007748) is (5Z)-4-(3-bromo-4-hydroxyphenyl)-3-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one.
What is the SMILES notation for (5Z)-4-(3-bromo-4-hydroxyphenyl)-3-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one?
The canonical SMILES for (5Z)-4-(3-bromo-4-hydroxyphenyl)-3-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one is O=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1Cl.
What is the InChIKey of (5Z)-4-(3-bromo-4-hydroxyphenyl)-3-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one?
The InChIKey is FEHAPSSBKNKXHJ-ACAGNQJTSA-N. The full InChI is InChI=1S/C17H8Br3ClO4/c18-9-6-8(1-2-12(9)22)14-13(25-17(24)15(14)21)5-7-3-10(19)16(23)11(20)4-7/h1-6,22-23H/b13-5-.
What are the key properties of (5Z)-4-(3-bromo-4-hydroxyphenyl)-3-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one?
(5Z)-4-(3-bromo-4-hydroxyphenyl)-3-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one has a molecular weight of 551.41 g/mol, XLogP of 5.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-(3-bromo-4-hydroxyphenyl)-3-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]furan-2-one is sourced from PubChem (CID 10007748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).