4-[2-benzyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenol

C29H33NO2 — CID 70140794

IUPAC4-[2-benzyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenol
SMILESCCC(Cc1ccccc1)=C(c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C29H33NO2/c1-2-24(22-23-8-4-3-5-9-23)29(25-10-14-27(31)15-11-25)26-12-16-28(17-13-26)32-21-20-30-18-6-7-19-30/h3-5,8-17,31H,2,6-7,18-22H2,1H3
InChIKeyZQQGJAQVSJHPOA-UHFFFAOYSA-N
MW427.59 g/mol
LogP6.32
Rot. Bonds9

About 4-[2-benzyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenol

4-[2-benzyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenol (PubChem CID 70140794) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 4-[2-benzyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenol.

Molecular Properties

Compound Name4-[2-benzyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenol
PubChem CID70140794
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name4-[2-benzyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenol
SMILESCCC(Cc1ccccc1)=C(c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C29H33NO2/c1-2-24(22-23-8-4-3-5-9-23)29(25-10-14-27(31)15-11-25)26-12-16-28(17-13-26)32-21-20-30-18-6-7-19-30/h3-5,8-17,31H,2,6-7,18-22H2,1H3
InChIKeyZQQGJAQVSJHPOA-UHFFFAOYSA-N
XLogP6.32
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-benzyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenol?
The IUPAC name of 4-[2-benzyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenol (CID 70140794) is 4-[2-benzyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenol.
What is the SMILES notation for 4-[2-benzyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenol?
The canonical SMILES for 4-[2-benzyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenol is CCC(Cc1ccccc1)=C(c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 4-[2-benzyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenol?
The InChIKey is ZQQGJAQVSJHPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2/c1-2-24(22-23-8-4-3-5-9-23)29(25-10-14-27(31)15-11-25)26-12-16-28(17-13-26)32-21-20-30-18-6-7-19-30/h3-5,8-17,31H,2,6-7,18-22H2,1H3.
What are the key properties of 4-[2-benzyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenol?
4-[2-benzyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenol has a molecular weight of 427.59 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-benzyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenol is sourced from PubChem (CID 70140794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).