[4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate

C34H37NO7 — CID 67846928

IUPAC[4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate
SMILESCCC(=C(c1ccc(OCC(CN(C)C)OC(C)=O)cc1)c1ccc(OC(=O)C2CC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C34H37NO7/c1-5-30(26-12-17-31-32(18-26)40-21-39-31)33(24-10-15-28(16-11-24)42-34(37)25-6-7-25)23-8-13-27(14-9-23)38-20-29(19-35(3)4)41-22(2)36/h8-18,25,29H,5-7,19-21H2,1-4H3
InChIKeyQQPGDCQROBBOID-UHFFFAOYSA-N
MW571.67 g/mol
LogP5.97
Rot. Bonds12

About [4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate

[4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate (PubChem CID 67846928) has the molecular formula C34H37NO7 and a molecular weight of 571.67 g/mol. Its IUPAC name is [4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate
PubChem CID67846928
Molecular FormulaC34H37NO7
Molecular Weight571.67 g/mol
Exact Mass571.26
IUPAC Name[4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate
SMILESCCC(=C(c1ccc(OCC(CN(C)C)OC(C)=O)cc1)c1ccc(OC(=O)C2CC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C34H37NO7/c1-5-30(26-12-17-31-32(18-26)40-21-39-31)33(24-10-15-28(16-11-24)42-34(37)25-6-7-25)23-8-13-27(14-9-23)38-20-29(19-35(3)4)41-22(2)36/h8-18,25,29H,5-7,19-21H2,1-4H3
InChIKeyQQPGDCQROBBOID-UHFFFAOYSA-N
XLogP5.97
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate
CID 67846802
[4-[(E)-1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] benzoate
CID 67847250
[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-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67846876
[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-(1,3-dipyrrolidin-1-ylpropan-2-yloxy)phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846911
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67847001
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846544
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67847072
[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] acetate
CID 67847156
[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846798

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate?
The IUPAC name of [4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate (CID 67846928) is [4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate is CCC(=C(c1ccc(OCC(CN(C)C)OC(C)=O)cc1)c1ccc(OC(=O)C2CC2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of [4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate?
The InChIKey is QQPGDCQROBBOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO7/c1-5-30(26-12-17-31-32(18-26)40-21-39-31)33(24-10-15-28(16-11-24)42-34(37)25-6-7-25)23-8-13-27(14-9-23)38-20-29(19-35(3)4)41-22(2)36/h8-18,25,29H,5-7,19-21H2,1-4H3.
What are the key properties of [4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate?
[4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate has a molecular weight of 571.67 g/mol, XLogP of 5.97, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 67846928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).