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

C22H19BrO5 — CID 127028907

IUPAC(2E,6E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC/C(=C\c3cc4c(cc3Br)OCO4)C2=O)ccc1O
InChIInChI=1S/C22H19BrO5/c1-26-19-8-13(5-6-18(19)24)7-14-3-2-4-15(22(14)25)9-16-10-20-21(11-17(16)23)28-12-27-20/h5-11,24H,2-4,12H2,1H3/b14-7+,15-9+
InChIKeyZVFOSCOMPXTCTE-YQRBWYBHSA-N
MW443.29 g/mol
LogP5.11
Rot. Bonds3

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

(2E,6E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 127028907) has the molecular formula C22H19BrO5 and a molecular weight of 443.29 g/mol. Its IUPAC name is (2E,6E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID127028907
Molecular FormulaC22H19BrO5
Molecular Weight443.29 g/mol
Exact Mass442.04
IUPAC Name(2E,6E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC/C(=C\c3cc4c(cc3Br)OCO4)C2=O)ccc1O
InChIInChI=1S/C22H19BrO5/c1-26-19-8-13(5-6-18(19)24)7-14-3-2-4-15(22(14)25)9-16-10-20-21(11-17(16)23)28-12-27-20/h5-11,24H,2-4,12H2,1H3/b14-7+,15-9+
InChIKeyZVFOSCOMPXTCTE-YQRBWYBHSA-N
XLogP5.11
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.29
LogP ≤ 55.11
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,6E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one (CID 127028907) is (2E,6E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one is COc1cc(/C=C2\CCC/C(=C\c3cc4c(cc3Br)OCO4)C2=O)ccc1O.
What is the InChIKey of (2E,6E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is ZVFOSCOMPXTCTE-YQRBWYBHSA-N. The full InChI is InChI=1S/C22H19BrO5/c1-26-19-8-13(5-6-18(19)24)7-14-3-2-4-15(22(14)25)9-16-10-20-21(11-17(16)23)28-12-27-20/h5-11,24H,2-4,12H2,1H3/b14-7+,15-9+.
What are the key properties of (2E,6E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 443.29 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 127028907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).