(2E,6E)-2-[(3-bromophenyl)methylidene]-6-[(3,5-dimethoxyphenyl)methylidene]cyclohexan-1-one

C22H21BrO3 — CID 71508644

IUPAC(2E,6E)-2-[(3-bromophenyl)methylidene]-6-[(3,5-dimethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC/C(=C\c3cccc(Br)c3)C2=O)cc(OC)c1
InChIInChI=1S/C22H21BrO3/c1-25-20-12-16(13-21(14-20)26-2)10-18-7-4-6-17(22(18)24)9-15-5-3-8-19(23)11-15/h3,5,8-14H,4,6-7H2,1-2H3/b17-9+,18-10+
InChIKeyHBSBXUHFMSIYDK-BEQMOXJMSA-N
MW413.31 g/mol
LogP5.69
Rot. Bonds4

About (2E,6E)-2-[(3-bromophenyl)methylidene]-6-[(3,5-dimethoxyphenyl)methylidene]cyclohexan-1-one

(2E,6E)-2-[(3-bromophenyl)methylidene]-6-[(3,5-dimethoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 71508644) has the molecular formula C22H21BrO3 and a molecular weight of 413.31 g/mol. Its IUPAC name is (2E,6E)-2-[(3-bromophenyl)methylidene]-6-[(3,5-dimethoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[(3-bromophenyl)methylidene]-6-[(3,5-dimethoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID71508644
Molecular FormulaC22H21BrO3
Molecular Weight413.31 g/mol
Exact Mass412.07
IUPAC Name(2E,6E)-2-[(3-bromophenyl)methylidene]-6-[(3,5-dimethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC/C(=C\c3cccc(Br)c3)C2=O)cc(OC)c1
InChIInChI=1S/C22H21BrO3/c1-25-20-12-16(13-21(14-20)26-2)10-18-7-4-6-17(22(18)24)9-15-5-3-8-19(23)11-15/h3,5,8-14H,4,6-7H2,1-2H3/b17-9+,18-10+
InChIKeyHBSBXUHFMSIYDK-BEQMOXJMSA-N
XLogP5.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.31
LogP ≤ 55.69
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'}

Analyze (2E,6E)-2-[(3-bromophenyl)methylidene]-6-[(3,5-dimethoxyphenyl)methylidene]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[(3-bromophenyl)methylidene]-6-[(3,5-dimethoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[(3-bromophenyl)methylidene]-6-[(3,5-dimethoxyphenyl)methylidene]cyclohexan-1-one (CID 71508644) is (2E,6E)-2-[(3-bromophenyl)methylidene]-6-[(3,5-dimethoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[(3-bromophenyl)methylidene]-6-[(3,5-dimethoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[(3-bromophenyl)methylidene]-6-[(3,5-dimethoxyphenyl)methylidene]cyclohexan-1-one is COc1cc(/C=C2\CCC/C(=C\c3cccc(Br)c3)C2=O)cc(OC)c1.
What is the InChIKey of (2E,6E)-2-[(3-bromophenyl)methylidene]-6-[(3,5-dimethoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is HBSBXUHFMSIYDK-BEQMOXJMSA-N. The full InChI is InChI=1S/C22H21BrO3/c1-25-20-12-16(13-21(14-20)26-2)10-18-7-4-6-17(22(18)24)9-15-5-3-8-19(23)11-15/h3,5,8-14H,4,6-7H2,1-2H3/b17-9+,18-10+.
What are the key properties of (2E,6E)-2-[(3-bromophenyl)methylidene]-6-[(3,5-dimethoxyphenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2-[(3-bromophenyl)methylidene]-6-[(3,5-dimethoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 413.31 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[(3-bromophenyl)methylidene]-6-[(3,5-dimethoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 71508644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).