4-[(E)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]hept-1-enyl]phenol

C25H33NO2 — CID 10595901

IUPAC4-[(E)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]hept-1-enyl]phenol
SMILESCCCCC/C=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C25H33NO2/c1-2-3-4-5-8-25(21-9-13-23(27)14-10-21)22-11-15-24(16-12-22)28-20-19-26-17-6-7-18-26/h8-16,27H,2-7,17-20H2,1H3/b25-8+
InChIKeyLCKORWQFYKRVRT-ZNLRHDTNSA-N
MW379.54 g/mol
LogP5.88
Rot. Bonds10

About 4-[(E)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]hept-1-enyl]phenol

4-[(E)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]hept-1-enyl]phenol (PubChem CID 10595901) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 4-[(E)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]hept-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]hept-1-enyl]phenol
PubChem CID10595901
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name4-[(E)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]hept-1-enyl]phenol
SMILESCCCCC/C=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C25H33NO2/c1-2-3-4-5-8-25(21-9-13-23(27)14-10-21)22-11-15-24(16-12-22)28-20-19-26-17-6-7-18-26/h8-16,27H,2-7,17-20H2,1H3/b25-8+
InChIKeyLCKORWQFYKRVRT-ZNLRHDTNSA-N
XLogP5.88
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]hept-1-enyl]phenol?
The IUPAC name of 4-[(E)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]hept-1-enyl]phenol (CID 10595901) is 4-[(E)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]hept-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]hept-1-enyl]phenol?
The canonical SMILES for 4-[(E)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]hept-1-enyl]phenol is CCCCC/C=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 4-[(E)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]hept-1-enyl]phenol?
The InChIKey is LCKORWQFYKRVRT-ZNLRHDTNSA-N. The full InChI is InChI=1S/C25H33NO2/c1-2-3-4-5-8-25(21-9-13-23(27)14-10-21)22-11-15-24(16-12-22)28-20-19-26-17-6-7-18-26/h8-16,27H,2-7,17-20H2,1H3/b25-8+.
What are the key properties of 4-[(E)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]hept-1-enyl]phenol?
4-[(E)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]hept-1-enyl]phenol has a molecular weight of 379.54 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]hept-1-enyl]phenol is sourced from PubChem (CID 10595901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).