(2Z,6E)-2,6-bis[(5-bromofuran-2-yl)methylidene]-4-methylcyclohexan-1-one

C17H14Br2O3 — CID 6369758

IUPAC(2Z,6E)-2,6-bis[(5-bromofuran-2-yl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1C/C(=C/c2ccc(Br)o2)C(=O)/C(=C/c2ccc(Br)o2)C1
InChIInChI=1S/C17H14Br2O3/c1-10-6-11(8-13-2-4-15(18)21-13)17(20)12(7-10)9-14-3-5-16(19)22-14/h2-5,8-10H,6-7H2,1H3/b11-8-,12-9+
InChIKeyAPRXJXKHNDDTQQ-QABOREQESA-N
MW426.10 g/mol
LogP5.86
Rot. Bonds2

About (2Z,6E)-2,6-bis[(5-bromofuran-2-yl)methylidene]-4-methylcyclohexan-1-one

(2Z,6E)-2,6-bis[(5-bromofuran-2-yl)methylidene]-4-methylcyclohexan-1-one (PubChem CID 6369758) has the molecular formula C17H14Br2O3 and a molecular weight of 426.10 g/mol. Its IUPAC name is (2Z,6E)-2,6-bis[(5-bromofuran-2-yl)methylidene]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6E)-2,6-bis[(5-bromofuran-2-yl)methylidene]-4-methylcyclohexan-1-one
PubChem CID6369758
Molecular FormulaC17H14Br2O3
Molecular Weight426.10 g/mol
Exact Mass423.93
IUPAC Name(2Z,6E)-2,6-bis[(5-bromofuran-2-yl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1C/C(=C/c2ccc(Br)o2)C(=O)/C(=C/c2ccc(Br)o2)C1
InChIInChI=1S/C17H14Br2O3/c1-10-6-11(8-13-2-4-15(18)21-13)17(20)12(7-10)9-14-3-5-16(19)22-14/h2-5,8-10H,6-7H2,1H3/b11-8-,12-9+
InChIKeyAPRXJXKHNDDTQQ-QABOREQESA-N
XLogP5.86
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.10
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2Z,6E)-2,6-bis[(5-bromofuran-2-yl)methylidene]-4-methylcyclohexan-1-one?
The IUPAC name of (2Z,6E)-2,6-bis[(5-bromofuran-2-yl)methylidene]-4-methylcyclohexan-1-one (CID 6369758) is (2Z,6E)-2,6-bis[(5-bromofuran-2-yl)methylidene]-4-methylcyclohexan-1-one.
What is the SMILES notation for (2Z,6E)-2,6-bis[(5-bromofuran-2-yl)methylidene]-4-methylcyclohexan-1-one?
The canonical SMILES for (2Z,6E)-2,6-bis[(5-bromofuran-2-yl)methylidene]-4-methylcyclohexan-1-one is CC1C/C(=C/c2ccc(Br)o2)C(=O)/C(=C/c2ccc(Br)o2)C1.
What is the InChIKey of (2Z,6E)-2,6-bis[(5-bromofuran-2-yl)methylidene]-4-methylcyclohexan-1-one?
The InChIKey is APRXJXKHNDDTQQ-QABOREQESA-N. The full InChI is InChI=1S/C17H14Br2O3/c1-10-6-11(8-13-2-4-15(18)21-13)17(20)12(7-10)9-14-3-5-16(19)22-14/h2-5,8-10H,6-7H2,1H3/b11-8-,12-9+.
What are the key properties of (2Z,6E)-2,6-bis[(5-bromofuran-2-yl)methylidene]-4-methylcyclohexan-1-one?
(2Z,6E)-2,6-bis[(5-bromofuran-2-yl)methylidene]-4-methylcyclohexan-1-one has a molecular weight of 426.10 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-2,6-bis[(5-bromofuran-2-yl)methylidene]-4-methylcyclohexan-1-one is sourced from PubChem (CID 6369758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).