3-[(E)-1-[4-(4-pyrrolidin-1-ylbutyl)phenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-en-2-yl]phenol

C36H46N2O2 — CID 90136511

IUPAC3-[(E)-1-[4-(4-pyrrolidin-1-ylbutyl)phenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-en-2-yl]phenol
SMILESCC/C(=C(/c1ccc(CCCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1cccc(O)c1
InChIInChI=1S/C36H46N2O2/c1-2-35(32-11-9-12-33(39)28-32)36(31-17-19-34(20-18-31)40-27-26-38-24-7-8-25-38)30-15-13-29(14-16-30)10-3-4-21-37-22-5-6-23-37/h9,11-20,28,39H,2-8,10,21-27H2,1H3/b36-35+
InChIKeyNQQDIVAADHFOOL-ULDVOPSXSA-N
MW538.78 g/mol
LogP7.65
Rot. Bonds13

About 3-[(E)-1-[4-(4-pyrrolidin-1-ylbutyl)phenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-en-2-yl]phenol

3-[(E)-1-[4-(4-pyrrolidin-1-ylbutyl)phenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-en-2-yl]phenol (PubChem CID 90136511) has the molecular formula C36H46N2O2 and a molecular weight of 538.78 g/mol. Its IUPAC name is 3-[(E)-1-[4-(4-pyrrolidin-1-ylbutyl)phenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-en-2-yl]phenol.

Molecular Properties

Compound Name3-[(E)-1-[4-(4-pyrrolidin-1-ylbutyl)phenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-en-2-yl]phenol
PubChem CID90136511
Molecular FormulaC36H46N2O2
Molecular Weight538.78 g/mol
Exact Mass538.36
IUPAC Name3-[(E)-1-[4-(4-pyrrolidin-1-ylbutyl)phenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-en-2-yl]phenol
SMILESCC/C(=C(/c1ccc(CCCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1cccc(O)c1
InChIInChI=1S/C36H46N2O2/c1-2-35(32-11-9-12-33(39)28-32)36(31-17-19-34(20-18-31)40-27-26-38-24-7-8-25-38)30-15-13-29(14-16-30)10-3-4-21-37-22-5-6-23-37/h9,11-20,28,39H,2-8,10,21-27H2,1H3/b36-35+
InChIKeyNQQDIVAADHFOOL-ULDVOPSXSA-N
XLogP7.65
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-[4-(4-pyrrolidin-1-ylbutyl)phenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-en-2-yl]phenol?
The IUPAC name of 3-[(E)-1-[4-(4-pyrrolidin-1-ylbutyl)phenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-en-2-yl]phenol (CID 90136511) is 3-[(E)-1-[4-(4-pyrrolidin-1-ylbutyl)phenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-en-2-yl]phenol.
What is the SMILES notation for 3-[(E)-1-[4-(4-pyrrolidin-1-ylbutyl)phenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-en-2-yl]phenol?
The canonical SMILES for 3-[(E)-1-[4-(4-pyrrolidin-1-ylbutyl)phenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-en-2-yl]phenol is CC/C(=C(/c1ccc(CCCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1cccc(O)c1.
What is the InChIKey of 3-[(E)-1-[4-(4-pyrrolidin-1-ylbutyl)phenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-en-2-yl]phenol?
The InChIKey is NQQDIVAADHFOOL-ULDVOPSXSA-N. The full InChI is InChI=1S/C36H46N2O2/c1-2-35(32-11-9-12-33(39)28-32)36(31-17-19-34(20-18-31)40-27-26-38-24-7-8-25-38)30-15-13-29(14-16-30)10-3-4-21-37-22-5-6-23-37/h9,11-20,28,39H,2-8,10,21-27H2,1H3/b36-35+.
What are the key properties of 3-[(E)-1-[4-(4-pyrrolidin-1-ylbutyl)phenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-en-2-yl]phenol?
3-[(E)-1-[4-(4-pyrrolidin-1-ylbutyl)phenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-en-2-yl]phenol has a molecular weight of 538.78 g/mol, XLogP of 7.65, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-[4-(4-pyrrolidin-1-ylbutyl)phenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-en-2-yl]phenol is sourced from PubChem (CID 90136511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).