benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate

C17H14O4 — CID 5136102

IUPACbenzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(C=Cc1ccc2c(c1)OCO2)OCc1ccccc1
InChIInChI=1S/C17H14O4/c18-17(19-11-14-4-2-1-3-5-14)9-7-13-6-8-15-16(10-13)21-12-20-15/h1-10H,11-12H2
InChIKeyMUTSIDCQOXOZHH-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.17
Rot. Bonds4

About benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate

benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 5136102) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID5136102
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Namebenzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(C=Cc1ccc2c(c1)OCO2)OCc1ccccc1
InChIInChI=1S/C17H14O4/c18-17(19-11-14-4-2-1-3-5-14)9-7-13-6-8-15-16(10-13)21-12-20-15/h1-10H,11-12H2
InChIKeyMUTSIDCQOXOZHH-UHFFFAOYSA-N
XLogP3.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3886544
(3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622453
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780592
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705208
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide
CID 99818521
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 70691610
benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780614
(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7926516
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 9337417
(4-bromo-2-fluorophenyl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705052
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705026
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 16870189

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 5136102) is benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate is O=C(C=Cc1ccc2c(c1)OCO2)OCc1ccccc1.
What is the InChIKey of benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is MUTSIDCQOXOZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c18-17(19-11-14-4-2-1-3-5-14)9-7-13-6-8-15-16(10-13)21-12-20-15/h1-10H,11-12H2.
What are the key properties of benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 282.30 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 5136102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).