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

C19H18O4 — CID 154290706

IUPAC[4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate
SMILESCCC(=Cc1ccc(OC(C)=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18O4/c1-3-15(16-6-9-18-19(11-16)22-12-21-18)10-14-4-7-17(8-5-14)23-13(2)20/h4-11H,3,12H2,1-2H3
InChIKeyDVKLENOBDTWOKL-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.29
Rot. Bonds4

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

[4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate (PubChem CID 154290706) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is [4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate
PubChem CID154290706
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name[4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate
SMILESCCC(=Cc1ccc(OC(C)=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18O4/c1-3-15(16-6-9-18-19(11-16)22-12-21-18)10-14-4-7-17(8-5-14)23-13(2)20/h4-11H,3,12H2,1-2H3
InChIKeyDVKLENOBDTWOKL-UHFFFAOYSA-N
XLogP4.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-pent-2-en-3-yl]-1,3-benzodioxole
CID 95366716
methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate
CID 102471158
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3552589
(E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one
CID 110177371
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67847001
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 39112732
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one
CID 17370249
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67846876
[(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate
CID 15399367
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
(2Z)-1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione
CID 67802398

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate?
The IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate (CID 154290706) is [4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate is CCC(=Cc1ccc(OC(C)=O)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of [4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate?
The InChIKey is DVKLENOBDTWOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-3-15(16-6-9-18-19(11-16)22-12-21-18)10-14-4-7-17(8-5-14)23-13(2)20/h4-11H,3,12H2,1-2H3.
What are the key properties of [4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate?
[4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate has a molecular weight of 310.35 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate is sourced from PubChem (CID 154290706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).