[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate

C35H39NO6 — CID 67847181

IUPAC[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
SMILESCCC(=C(c1ccc(OCC(O)CNC2CCCC2)cc1)c1ccc(OC(=O)C2CC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C35H39NO6/c1-2-31(26-13-18-32-33(19-26)41-22-40-32)34(24-11-16-30(17-12-24)42-35(38)25-7-8-25)23-9-14-29(15-10-23)39-21-28(37)20-36-27-5-3-4-6-27/h9-19,25,27-28,36-37H,2-8,20-22H2,1H3
InChIKeyMARZTCFBUUGYFB-UHFFFAOYSA-N
MW569.70 g/mol
LogP6.37
Rot. Bonds12

About [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate (PubChem CID 67847181) has the molecular formula C35H39NO6 and a molecular weight of 569.70 g/mol. Its IUPAC name is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
PubChem CID67847181
Molecular FormulaC35H39NO6
Molecular Weight569.70 g/mol
Exact Mass569.28
IUPAC Name[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
SMILESCCC(=C(c1ccc(OCC(O)CNC2CCCC2)cc1)c1ccc(OC(=O)C2CC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C35H39NO6/c1-2-31(26-13-18-32-33(19-26)41-22-40-32)34(24-11-16-30(17-12-24)42-35(38)25-7-8-25)23-9-14-29(15-10-23)39-21-28(37)20-36-27-5-3-4-6-27/h9-19,25,27-28,36-37H,2-8,20-22H2,1H3
InChIKeyMARZTCFBUUGYFB-UHFFFAOYSA-N
XLogP6.37
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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-(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-[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
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846544
[4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846928
[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-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol
CID 67846564
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 67846627
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(1,3-dipyrrolidin-1-ylpropan-2-yloxy)phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846911
1-[4-[(2R)-3-(cycloheptylamino)-2-hydroxypropoxy]phenyl]propan-1-one
CID 2102296

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate?
The IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate (CID 67847181) is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate is CCC(=C(c1ccc(OCC(O)CNC2CCCC2)cc1)c1ccc(OC(=O)C2CC2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate?
The InChIKey is MARZTCFBUUGYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO6/c1-2-31(26-13-18-32-33(19-26)41-22-40-32)34(24-11-16-30(17-12-24)42-35(38)25-7-8-25)23-9-14-29(15-10-23)39-21-28(37)20-36-27-5-3-4-6-27/h9-19,25,27-28,36-37H,2-8,20-22H2,1H3.
What are the key properties of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate?
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate has a molecular weight of 569.70 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 67847181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).