1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol

C29H33NO6 — CID 67846564

IUPAC1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCCC(=C(c1ccc(OCOC)cc1)c1ccc(OCC(O)CNC)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H33NO6/c1-4-26(22-9-14-27-28(15-22)36-19-35-27)29(21-7-12-25(13-8-21)34-18-32-3)20-5-10-24(11-6-20)33-17-23(31)16-30-2/h5-15,23,30-31H,4,16-19H2,1-3H3
InChIKeyLSSFMQITXQOMBG-UHFFFAOYSA-N
MW491.58 g/mol
LogP4.73
Rot. Bonds12

About 1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol

1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 67846564) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID67846564
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCCC(=C(c1ccc(OCOC)cc1)c1ccc(OCC(O)CNC)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H33NO6/c1-4-26(22-9-14-27-28(15-22)36-19-35-27)29(21-7-12-25(13-8-21)34-18-32-3)20-5-10-24(11-6-20)33-17-23(31)16-30-2/h5-15,23,30-31H,4,16-19H2,1-3H3
InChIKeyLSSFMQITXQOMBG-UHFFFAOYSA-N
XLogP4.73
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[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-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(ethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846647
4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol
CID 67847030
4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol
CID 67846690
1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol
CID 67846629
[4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67847224
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
CID 67847181
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67846876
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 67846627
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol
CID 67847195

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol (CID 67846564) is 1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol is CCC(=C(c1ccc(OCOC)cc1)c1ccc(OCC(O)CNC)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is LSSFMQITXQOMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6/c1-4-26(22-9-14-27-28(15-22)36-19-35-27)29(21-7-12-25(13-8-21)34-18-32-3)20-5-10-24(11-6-20)33-17-23(31)16-30-2/h5-15,23,30-31H,4,16-19H2,1-3H3.
What are the key properties of 1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol?
1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 491.58 g/mol, XLogP of 4.73, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 67846564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).