4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol

C28H33NO3 — CID 67846760

IUPAC4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCC(O)CN(C)CC)cc1)c1ccccc1
InChIInChI=1S/C28H33NO3/c1-4-27(21-9-7-6-8-10-21)28(22-11-15-24(30)16-12-22)23-13-17-26(18-14-23)32-20-25(31)19-29(3)5-2/h6-18,25,30-31H,4-5,19-20H2,1-3H3
InChIKeyYSYOQCCPKZNUDS-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.45
Rot. Bonds10

About 4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol

4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 67846760) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

Compound Name4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
PubChem CID67846760
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCC(O)CN(C)CC)cc1)c1ccccc1
InChIInChI=1S/C28H33NO3/c1-4-27(21-9-7-6-8-10-21)28(22-11-15-24(30)16-12-22)23-13-17-26(18-14-23)32-20-25(31)19-29(3)5-2/h6-18,25,30-31H,4-5,19-20H2,1-3H3
InChIKeyYSYOQCCPKZNUDS-UHFFFAOYSA-N
XLogP5.45
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67847155
1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol
CID 67846629
4-[(Z)-1-[4-(2,2-dimethoxyethoxy)phenyl]-2-phenylbut-1-enyl]phenol;ethane
CID 143870397
4-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67847089
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol
CID 67847195
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol
CID 67846665
[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846798
4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol
CID 67846690
[4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 67847016
4-[1-[4-[2-[2-aminooxyethyl(methyl)amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 90864910
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 67847126
4-[(Z)-1-[4-[6-(dimethylamino)hexoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 70452870

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The IUPAC name of 4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol (CID 67846760) is 4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol.
What is the SMILES notation for 4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The canonical SMILES for 4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol is CCC(=C(c1ccc(O)cc1)c1ccc(OCC(O)CN(C)CC)cc1)c1ccccc1.
What is the InChIKey of 4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The InChIKey is YSYOQCCPKZNUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3/c1-4-27(21-9-7-6-8-10-21)28(22-11-15-24(30)16-12-22)23-13-17-26(18-14-23)32-20-25(31)19-29(3)5-2/h6-18,25,30-31H,4-5,19-20H2,1-3H3.
What are the key properties of 4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol?
4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol has a molecular weight of 431.58 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 67846760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).