[(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate

C17H14O4 — CID 8012668

IUPAC[(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(OC/C=C/c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14O4/c18-17(14-8-9-15-16(11-14)21-12-20-15)19-10-4-7-13-5-2-1-3-6-13/h1-9,11H,10,12H2/b7-4+
InChIKeyUIUAGJIJOQOQKE-QPJJXVBHSA-N
MW282.29 g/mol
LogP3.29
Rot. Bonds4

About [(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate

[(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 8012668) has the molecular formula C17H14O4 and a molecular weight of 282.29 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate
PubChem CID8012668
Molecular FormulaC17H14O4
Molecular Weight282.29 g/mol
Exact Mass282.09
IUPAC Name[(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(OC/C=C/c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14O4/c18-17(14-8-9-15-16(11-14)21-12-20-15)19-10-4-7-13-5-2-1-3-6-13/h1-9,11H,10,12H2/b7-4+
InChIKeyUIUAGJIJOQOQKE-QPJJXVBHSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
3-phenylprop-2-enyl 3-hydroxybenzoate
CID 71953563
3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate
CID 78535520
5-(3-phenylprop-2-enoxy)-1,3-benzodioxole
CID 54275545
3-phenylprop-2-enyl 4-formylbenzoate
CID 163212040
3-phenylprop-2-enyl 3-bromobenzoate
CID 4616313
but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 71900581
[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate
CID 101356088
3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate
CID 57373270
[(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204640
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946
3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
CID 116863000

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate (CID 8012668) is [(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate is O=C(OC/C=C/c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is UIUAGJIJOQOQKE-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H14O4/c18-17(14-8-9-15-16(11-14)21-12-20-15)19-10-4-7-13-5-2-1-3-6-13/h1-9,11H,10,12H2/b7-4+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate?
[(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 282.29 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8012668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).