4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol

C28H31NO5 — CID 67846690

IUPAC4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol
SMILESCC/C(=C(/c1ccc(O)cc1)c1ccc(OCC(O)CN(C)C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H31NO5/c1-4-25(21-9-14-26-27(15-21)34-18-33-26)28(19-5-10-22(30)11-6-19)20-7-12-24(13-8-20)32-17-23(31)16-29(2)3/h5-15,23,30-31H,4,16-18H2,1-3H3/b28-25+
InChIKeyZIYCNQSNTMVPJP-AZPGRJICSA-N
MW461.56 g/mol
LogP4.79
Rot. Bonds9

About 4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol

4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol (PubChem CID 67846690) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol
PubChem CID67846690
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol
SMILESCC/C(=C(/c1ccc(O)cc1)c1ccc(OCC(O)CN(C)C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H31NO5/c1-4-25(21-9-14-26-27(15-21)34-18-33-26)28(19-5-10-22(30)11-6-19)20-7-12-24(13-8-20)32-17-23(31)16-29(2)3/h5-15,23,30-31H,4,16-18H2,1-3H3/b28-25+
InChIKeyZIYCNQSNTMVPJP-AZPGRJICSA-N
XLogP4.79
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67846876
1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol
CID 67846629
4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol
CID 67847030
4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67847155
4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethenyl]phenol
CID 67846978
4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol
CID 67847028
[4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate
CID 67846802
1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol
CID 67846564
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67847072
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(ethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67847156
2-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-N,N,N',N'-tetramethylpropane-1,3-diamine
CID 67847172
[4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67847224

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol?
The IUPAC name of 4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol (CID 67846690) is 4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol?
The canonical SMILES for 4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol is CC/C(=C(/c1ccc(O)cc1)c1ccc(OCC(O)CN(C)C)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol?
The InChIKey is ZIYCNQSNTMVPJP-AZPGRJICSA-N. The full InChI is InChI=1S/C28H31NO5/c1-4-25(21-9-14-26-27(15-21)34-18-33-26)28(19-5-10-22(30)11-6-19)20-7-12-24(13-8-20)32-17-23(31)16-29(2)3/h5-15,23,30-31H,4,16-18H2,1-3H3/b28-25+.
What are the key properties of 4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol?
4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol has a molecular weight of 461.56 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol is sourced from PubChem (CID 67846690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).