(2Z)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-5-oxofuran-3-olate

C27H27O5- — CID 25245780

IUPAC(2Z)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-5-oxofuran-3-olate
SMILESCC(C)=CCc1cc(/C=C2\OC(=O)C(c3ccc(O)c(CC=C(C)C)c3)=C2[O-])ccc1O
InChIInChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/p-1/b24-14-
InChIKeyLFDYHAWYVIBCDT-OYKKKHCWSA-M
MW431.51 g/mol
LogP4.78
Rot. Bonds6

About (2Z)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-5-oxofuran-3-olate

(2Z)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-5-oxofuran-3-olate (PubChem CID 25245780) has the molecular formula C27H27O5- and a molecular weight of 431.51 g/mol. Its IUPAC name is (2Z)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-5-oxofuran-3-olate.

Molecular Properties

Compound Name(2Z)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-5-oxofuran-3-olate
PubChem CID25245780
Molecular FormulaC27H27O5-
Molecular Weight431.51 g/mol
Exact Mass431.19
IUPAC Name(2Z)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-5-oxofuran-3-olate
SMILESCC(C)=CCc1cc(/C=C2\OC(=O)C(c3ccc(O)c(CC=C(C)C)c3)=C2[O-])ccc1O
InChIInChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/p-1/b24-14-
InChIKeyLFDYHAWYVIBCDT-OYKKKHCWSA-M
XLogP4.78
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-5-oxofuran-3-olate?
The IUPAC name of (2Z)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-5-oxofuran-3-olate (CID 25245780) is (2Z)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-5-oxofuran-3-olate.
What is the SMILES notation for (2Z)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-5-oxofuran-3-olate?
The canonical SMILES for (2Z)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-5-oxofuran-3-olate is CC(C)=CCc1cc(/C=C2\OC(=O)C(c3ccc(O)c(CC=C(C)C)c3)=C2[O-])ccc1O.
What is the InChIKey of (2Z)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-5-oxofuran-3-olate?
The InChIKey is LFDYHAWYVIBCDT-OYKKKHCWSA-M. The full InChI is InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/p-1/b24-14-.
What are the key properties of (2Z)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-5-oxofuran-3-olate?
(2Z)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-5-oxofuran-3-olate has a molecular weight of 431.51 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-5-oxofuran-3-olate is sourced from PubChem (CID 25245780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).