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

C27H29NO2 — CID 127030254

IUPAC4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenol
SMILESC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C27H29NO2/c1-21(22-7-3-2-4-8-22)27(23-9-13-25(29)14-10-23)24-11-15-26(16-12-24)30-20-19-28-17-5-6-18-28/h2-4,7-16,29H,5-6,17-20H2,1H3/b27-21+
InChIKeyDFHBLNUDXVTIIS-SZXQPVLSSA-N
MW399.53 g/mol
LogP5.85
Rot. Bonds7

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

4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenol (PubChem CID 127030254) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenol
PubChem CID127030254
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenol
SMILESC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C27H29NO2/c1-21(22-7-3-2-4-8-22)27(23-9-13-25(29)14-10-23)24-11-15-26(16-12-24)30-20-19-28-17-5-6-18-28/h2-4,7-16,29H,5-6,17-20H2,1H3/b27-21+
InChIKeyDFHBLNUDXVTIIS-SZXQPVLSSA-N
XLogP5.85
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenol?
The IUPAC name of 4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenol (CID 127030254) is 4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenol?
The canonical SMILES for 4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenol is C/C(=C(/c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1.
What is the InChIKey of 4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenol?
The InChIKey is DFHBLNUDXVTIIS-SZXQPVLSSA-N. The full InChI is InChI=1S/C27H29NO2/c1-21(22-7-3-2-4-8-22)27(23-9-13-25(29)14-10-23)24-11-15-26(16-12-24)30-20-19-28-17-5-6-18-28/h2-4,7-16,29H,5-6,17-20H2,1H3/b27-21+.
What are the key properties of 4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenol?
4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenol has a molecular weight of 399.53 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenol is sourced from PubChem (CID 127030254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).