4-[(2-bromophenyl)methylidene]-2,6-dibutylcyclohexa-2,5-diene-1-carbaldehyde

C22H27BrO — CID 174949054

IUPAC4-[(2-bromophenyl)methylidene]-2,6-dibutylcyclohexa-2,5-diene-1-carbaldehyde
SMILESCCCCC1=CC(=Cc2ccccc2Br)C=C(CCCC)C1C=O
InChIInChI=1S/C22H27BrO/c1-3-5-9-18-13-17(15-20-11-7-8-12-22(20)23)14-19(10-6-4-2)21(18)16-24/h7-8,11-16,21H,3-6,9-10H2,1-2H3/b17-15-
InChIKeyQDMBCWXPOYJANL-ICFOKQHNSA-N
MW387.36 g/mol
LogP6.89
Rot. Bonds8

About 4-[(2-bromophenyl)methylidene]-2,6-dibutylcyclohexa-2,5-diene-1-carbaldehyde

4-[(2-bromophenyl)methylidene]-2,6-dibutylcyclohexa-2,5-diene-1-carbaldehyde (PubChem CID 174949054) has the molecular formula C22H27BrO and a molecular weight of 387.36 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methylidene]-2,6-dibutylcyclohexa-2,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-[(2-bromophenyl)methylidene]-2,6-dibutylcyclohexa-2,5-diene-1-carbaldehyde
PubChem CID174949054
Molecular FormulaC22H27BrO
Molecular Weight387.36 g/mol
Exact Mass386.12
IUPAC Name4-[(2-bromophenyl)methylidene]-2,6-dibutylcyclohexa-2,5-diene-1-carbaldehyde
SMILESCCCCC1=CC(=Cc2ccccc2Br)C=C(CCCC)C1C=O
InChIInChI=1S/C22H27BrO/c1-3-5-9-18-13-17(15-20-11-7-8-12-22(20)23)14-19(10-6-4-2)21(18)16-24/h7-8,11-16,21H,3-6,9-10H2,1-2H3/b17-15-
InChIKeyQDMBCWXPOYJANL-ICFOKQHNSA-N
XLogP6.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methylidene]-2,6-dibutylcyclohexa-2,5-diene-1-carbaldehyde?
The IUPAC name of 4-[(2-bromophenyl)methylidene]-2,6-dibutylcyclohexa-2,5-diene-1-carbaldehyde (CID 174949054) is 4-[(2-bromophenyl)methylidene]-2,6-dibutylcyclohexa-2,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-[(2-bromophenyl)methylidene]-2,6-dibutylcyclohexa-2,5-diene-1-carbaldehyde?
The canonical SMILES for 4-[(2-bromophenyl)methylidene]-2,6-dibutylcyclohexa-2,5-diene-1-carbaldehyde is CCCCC1=CC(=Cc2ccccc2Br)C=C(CCCC)C1C=O.
What is the InChIKey of 4-[(2-bromophenyl)methylidene]-2,6-dibutylcyclohexa-2,5-diene-1-carbaldehyde?
The InChIKey is QDMBCWXPOYJANL-ICFOKQHNSA-N. The full InChI is InChI=1S/C22H27BrO/c1-3-5-9-18-13-17(15-20-11-7-8-12-22(20)23)14-19(10-6-4-2)21(18)16-24/h7-8,11-16,21H,3-6,9-10H2,1-2H3/b17-15-.
What are the key properties of 4-[(2-bromophenyl)methylidene]-2,6-dibutylcyclohexa-2,5-diene-1-carbaldehyde?
4-[(2-bromophenyl)methylidene]-2,6-dibutylcyclohexa-2,5-diene-1-carbaldehyde has a molecular weight of 387.36 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methylidene]-2,6-dibutylcyclohexa-2,5-diene-1-carbaldehyde is sourced from PubChem (CID 174949054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).