1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

C29H33NO2 — CID 67847123

IUPAC1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCC(O)CN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C29H33NO2/c1-2-28(23-11-5-3-6-12-23)29(24-13-7-4-8-14-24)25-15-17-27(18-16-25)32-22-26(31)21-30-19-9-10-20-30/h3-8,11-18,26,31H,2,9-10,19-22H2,1H3/b29-28-
InChIKeyIQWGUUUXOMUTSI-ZIADKAODSA-N
MW427.59 g/mol
LogP5.89
Rot. Bonds9

About 1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 67847123) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID67847123
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCC(O)CN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C29H33NO2/c1-2-28(23-11-5-3-6-12-23)29(24-13-7-4-8-14-24)25-15-17-27(18-16-25)32-22-26(31)21-30-19-9-10-20-30/h3-8,11-18,26,31H,2,9-10,19-22H2,1H3/b29-28-
InChIKeyIQWGUUUXOMUTSI-ZIADKAODSA-N
XLogP5.89
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 ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 67847126
1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine
CID 144608980
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol
CID 67847195
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone;hydrochloride
CID 16806994
1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine
CID 67686022
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol
CID 67846665
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]-3-phenylpropan-1-one
CID 11417286
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine
CID 22868482
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67847155
1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol (CID 67847123) is 1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol is CC/C(=C(\c1ccccc1)c1ccc(OCC(O)CN2CCCC2)cc1)c1ccccc1.
What is the InChIKey of 1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is IQWGUUUXOMUTSI-ZIADKAODSA-N. The full InChI is InChI=1S/C29H33NO2/c1-2-28(23-11-5-3-6-12-23)29(24-13-7-4-8-14-24)25-15-17-27(18-16-25)32-22-26(31)21-30-19-9-10-20-30/h3-8,11-18,26,31H,2,9-10,19-22H2,1H3/b29-28-.
What are the key properties of 1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 427.59 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 67847123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).