[3-benzylidene-2-(4-bromobutoxy)cyclohexen-1-yl]benzene

C23H25BrO — CID 54203858

IUPAC[3-benzylidene-2-(4-bromobutoxy)cyclohexen-1-yl]benzene
SMILESBrCCCCOC1=C(c2ccccc2)CCCC1=Cc1ccccc1
InChIInChI=1S/C23H25BrO/c24-16-7-8-17-25-23-21(18-19-10-3-1-4-11-19)14-9-15-22(23)20-12-5-2-6-13-20/h1-6,10-13,18H,7-9,14-17H2
InChIKeyPRDFBMVRNOONQS-UHFFFAOYSA-N
MW397.36 g/mol
LogP6.86
Rot. Bonds7

About [3-benzylidene-2-(4-bromobutoxy)cyclohexen-1-yl]benzene

[3-benzylidene-2-(4-bromobutoxy)cyclohexen-1-yl]benzene (PubChem CID 54203858) has the molecular formula C23H25BrO and a molecular weight of 397.36 g/mol. Its IUPAC name is [3-benzylidene-2-(4-bromobutoxy)cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name[3-benzylidene-2-(4-bromobutoxy)cyclohexen-1-yl]benzene
PubChem CID54203858
Molecular FormulaC23H25BrO
Molecular Weight397.36 g/mol
Exact Mass396.11
IUPAC Name[3-benzylidene-2-(4-bromobutoxy)cyclohexen-1-yl]benzene
SMILESBrCCCCOC1=C(c2ccccc2)CCCC1=Cc1ccccc1
InChIInChI=1S/C23H25BrO/c24-16-7-8-17-25-23-21(18-19-10-3-1-4-11-19)14-9-15-22(23)20-12-5-2-6-13-20/h1-6,10-13,18H,7-9,14-17H2
InChIKeyPRDFBMVRNOONQS-UHFFFAOYSA-N
XLogP6.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.36
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-benzylidene-2-(4-bromobutoxy)cyclohexen-1-yl]benzene?
The IUPAC name of [3-benzylidene-2-(4-bromobutoxy)cyclohexen-1-yl]benzene (CID 54203858) is [3-benzylidene-2-(4-bromobutoxy)cyclohexen-1-yl]benzene.
What is the SMILES notation for [3-benzylidene-2-(4-bromobutoxy)cyclohexen-1-yl]benzene?
The canonical SMILES for [3-benzylidene-2-(4-bromobutoxy)cyclohexen-1-yl]benzene is BrCCCCOC1=C(c2ccccc2)CCCC1=Cc1ccccc1.
What is the InChIKey of [3-benzylidene-2-(4-bromobutoxy)cyclohexen-1-yl]benzene?
The InChIKey is PRDFBMVRNOONQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrO/c24-16-7-8-17-25-23-21(18-19-10-3-1-4-11-19)14-9-15-22(23)20-12-5-2-6-13-20/h1-6,10-13,18H,7-9,14-17H2.
What are the key properties of [3-benzylidene-2-(4-bromobutoxy)cyclohexen-1-yl]benzene?
[3-benzylidene-2-(4-bromobutoxy)cyclohexen-1-yl]benzene has a molecular weight of 397.36 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzylidene-2-(4-bromobutoxy)cyclohexen-1-yl]benzene is sourced from PubChem (CID 54203858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).