(2E,5E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one

C21H17BrO5 — CID 127036030

IUPAC(2E,5E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(/C=C2\CC/C(=C\c3cc4c(cc3Br)OCO4)C2=O)ccc1O
InChIInChI=1S/C21H17BrO5/c1-25-18-7-12(2-5-17(18)23)6-13-3-4-14(21(13)24)8-15-9-19-20(10-16(15)22)27-11-26-19/h2,5-10,23H,3-4,11H2,1H3/b13-6+,14-8+
InChIKeyWGSHOWULNAQTPU-HKAZRAOBSA-N
MW429.27 g/mol
LogP4.72
Rot. Bonds3

About (2E,5E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one

(2E,5E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one (PubChem CID 127036030) has the molecular formula C21H17BrO5 and a molecular weight of 429.27 g/mol. Its IUPAC name is (2E,5E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one
PubChem CID127036030
Molecular FormulaC21H17BrO5
Molecular Weight429.27 g/mol
Exact Mass428.03
IUPAC Name(2E,5E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(/C=C2\CC/C(=C\c3cc4c(cc3Br)OCO4)C2=O)ccc1O
InChIInChI=1S/C21H17BrO5/c1-25-18-7-12(2-5-17(18)23)6-13-3-4-14(21(13)24)8-15-9-19-20(10-16(15)22)27-11-26-19/h2,5-10,23H,3-4,11H2,1H3/b13-6+,14-8+
InChIKeyWGSHOWULNAQTPU-HKAZRAOBSA-N
XLogP4.72
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one (CID 127036030) is (2E,5E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one is COc1cc(/C=C2\CC/C(=C\c3cc4c(cc3Br)OCO4)C2=O)ccc1O.
What is the InChIKey of (2E,5E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one?
The InChIKey is WGSHOWULNAQTPU-HKAZRAOBSA-N. The full InChI is InChI=1S/C21H17BrO5/c1-25-18-7-12(2-5-17(18)23)6-13-3-4-14(21(13)24)8-15-9-19-20(10-16(15)22)27-11-26-19/h2,5-10,23H,3-4,11H2,1H3/b13-6+,14-8+.
What are the key properties of (2E,5E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one?
(2E,5E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one has a molecular weight of 429.27 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 127036030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).