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

C16H11BrO4 — CID 8899072

IUPAC1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Br)c1)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C16H11BrO4/c17-12-3-1-2-11(8-12)4-7-16(18)21-13-5-6-14-15(9-13)20-10-19-14/h1-9H,10H2/b7-4+
InChIKeyDUEXKZMXWUZWFT-QPJJXVBHSA-N
MW347.16 g/mol
LogP3.80
Rot. Bonds3

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

1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 8899072) has the molecular formula C16H11BrO4 and a molecular weight of 347.16 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID8899072
Molecular FormulaC16H11BrO4
Molecular Weight347.16 g/mol
Exact Mass345.98
IUPAC Name1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Br)c1)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C16H11BrO4/c17-12-3-1-2-11(8-12)4-7-16(18)21-13-5-6-14-15(9-13)20-10-19-14/h1-9H,10H2/b7-4+
InChIKeyDUEXKZMXWUZWFT-QPJJXVBHSA-N
XLogP3.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7926516
1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 70332553
methyl 4-[(E)-3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]benzoate
CID 8001269
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3-bromophenyl)prop-2-enoate
CID 3896098
[4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 164824167
2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate
CID 70332544
naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 19167121
1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
CID 8766374
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8766247
(2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate
CID 8778589
1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 4826534

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of 1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate (CID 8899072) is 1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for 1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate is O=C(/C=C/c1cccc(Br)c1)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is DUEXKZMXWUZWFT-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H11BrO4/c17-12-3-1-2-11(8-12)4-7-16(18)21-13-5-6-14-15(9-13)20-10-19-14/h1-9H,10H2/b7-4+.
What are the key properties of 1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate?
1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 347.16 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 8899072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).