1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane

C24H31NO — CID 70526767

IUPAC1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane
SMILESC(=C/c1ccccc1OCCCCN1CCCCCC1)\c1ccccc1
InChIInChI=1S/C24H31NO/c1-2-9-19-25(18-8-1)20-10-11-21-26-24-15-7-6-14-23(24)17-16-22-12-4-3-5-13-22/h3-7,12-17H,1-2,8-11,18-21H2/b17-16+
InChIKeyHSYOHRPPSZCPGG-WUKNDPDISA-N
MW349.52 g/mol
LogP5.89
Rot. Bonds8

About 1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane

1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane (PubChem CID 70526767) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane.

Molecular Properties

Compound Name1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane
PubChem CID70526767
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane
SMILESC(=C/c1ccccc1OCCCCN1CCCCCC1)\c1ccccc1
InChIInChI=1S/C24H31NO/c1-2-9-19-25(18-8-1)20-10-11-21-26-24-15-7-6-14-23(24)17-16-22-12-4-3-5-13-22/h3-7,12-17H,1-2,8-11,18-21H2/b17-16+
InChIKeyHSYOHRPPSZCPGG-WUKNDPDISA-N
XLogP5.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[2-(2-phenylethenyl)phenoxy]butyl]piperazin-1-yl]ethanol
CID 3055463
1-[4-[2-(2-phenylethenyl)phenoxy]butyl]piperidin-4-ol
CID 54409840
2-[4-[4-[2-[2-(3-chlorophenyl)ethenyl]phenoxy]butyl]piperazin-1-yl]ethanol
CID 54312793
1-(4-naphthalen-1-yloxybutyl)azepane
CID 2195259
[2-(3-piperidin-1-ylpropoxy)phenyl]methylidenehydrazine
CID 168530377
1-[5-(2-chlorophenoxy)pentyl]pyrrolidine
CID 2059007
3-[2-[(E)-2-phenylethenyl]phenoxy]propan-1-ol
CID 21078223
3-[2-[(E)-2-phenylethenyl]phenoxy]propan-1-amine
CID 20555192
1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid
CID 2943940
1-(2-chloroethoxy)-2-[(E)-2-phenylethenyl]benzene
CID 22755686
1-[4-(2-tert-butylphenoxy)butyl]piperidine
CID 2057725
1-[4-(2-propan-2-ylphenoxy)butyl]piperidine;hydrochloride
CID 2865485

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane?
The IUPAC name of 1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane (CID 70526767) is 1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane.
What is the SMILES notation for 1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane?
The canonical SMILES for 1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane is C(=C/c1ccccc1OCCCCN1CCCCCC1)\c1ccccc1.
What is the InChIKey of 1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane?
The InChIKey is HSYOHRPPSZCPGG-WUKNDPDISA-N. The full InChI is InChI=1S/C24H31NO/c1-2-9-19-25(18-8-1)20-10-11-21-26-24-15-7-6-14-23(24)17-16-22-12-4-3-5-13-22/h3-7,12-17H,1-2,8-11,18-21H2/b17-16+.
What are the key properties of 1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane?
1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane has a molecular weight of 349.52 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane is sourced from PubChem (CID 70526767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).