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

C37H37NO7 — CID 67847250

IUPAC[4-[(E)-1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] benzoate
SMILESCC/C(=C(/c1ccc(OCC(CN(C)C)OC(C)=O)cc1)c1ccc(OC(=O)c2ccccc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C37H37NO7/c1-5-33(29-15-20-34-35(21-29)43-24-42-34)36(27-13-18-31(19-14-27)45-37(40)28-9-7-6-8-10-28)26-11-16-30(17-12-26)41-23-32(22-38(3)4)44-25(2)39/h6-21,32H,5,22-24H2,1-4H3/b36-33+
InChIKeyZEAPIQUGQUKSBT-PKUSAGTQSA-N
MW607.70 g/mol
LogP6.88
Rot. Bonds12

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

[4-[(E)-1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] benzoate (PubChem CID 67847250) has the molecular formula C37H37NO7 and a molecular weight of 607.70 g/mol. Its IUPAC name is [4-[(E)-1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(E)-1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] benzoate
PubChem CID67847250
Molecular FormulaC37H37NO7
Molecular Weight607.70 g/mol
Exact Mass607.26
IUPAC Name[4-[(E)-1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] benzoate
SMILESCC/C(=C(/c1ccc(OCC(CN(C)C)OC(C)=O)cc1)c1ccc(OC(=O)c2ccccc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C37H37NO7/c1-5-33(29-15-20-34-35(21-29)43-24-42-34)36(27-13-18-31(19-14-27)45-37(40)28-9-7-6-8-10-28)26-11-16-30(17-12-26)41-23-32(22-38(3)4)44-25(2)39/h6-21,32H,5,22-24H2,1-4H3/b36-33+
InChIKeyZEAPIQUGQUKSBT-PKUSAGTQSA-N
XLogP6.88
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.70
LogP ≤ 56.88
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-[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-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol
CID 67846629
[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-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-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol
CID 67846690
[4-[(E)-1-[4-[2-acetyloxy-3-(propylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 67846651
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
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[1,3-bis(dimethylamino)propan-2-yloxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 67846548

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] benzoate?
The IUPAC name of [4-[(E)-1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] benzoate (CID 67847250) is [4-[(E)-1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] benzoate.
What is the SMILES notation for [4-[(E)-1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] benzoate?
The canonical SMILES for [4-[(E)-1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] benzoate is CC/C(=C(/c1ccc(OCC(CN(C)C)OC(C)=O)cc1)c1ccc(OC(=O)c2ccccc2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of [4-[(E)-1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] benzoate?
The InChIKey is ZEAPIQUGQUKSBT-PKUSAGTQSA-N. The full InChI is InChI=1S/C37H37NO7/c1-5-33(29-15-20-34-35(21-29)43-24-42-34)36(27-13-18-31(19-14-27)45-37(40)28-9-7-6-8-10-28)26-11-16-30(17-12-26)41-23-32(22-38(3)4)44-25(2)39/h6-21,32H,5,22-24H2,1-4H3/b36-33+.
What are the key properties of [4-[(E)-1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] benzoate?
[4-[(E)-1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] benzoate has a molecular weight of 607.70 g/mol, XLogP of 6.88, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] benzoate is sourced from PubChem (CID 67847250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).