(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol

C16H13BrO3 — CID 6446427

IUPAC(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol
SMILESOC(/C=C/c1cc2c(cc1Br)OCO2)c1ccccc1
InChIInChI=1S/C16H13BrO3/c17-13-9-16-15(19-10-20-16)8-12(13)6-7-14(18)11-4-2-1-3-5-11/h1-9,14,18H,10H2/b7-6+
InChIKeyHQNRYLHTPULBCV-VOTSOKGWSA-N
MW333.18 g/mol
LogP3.92
Rot. Bonds3

About (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol

(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol (PubChem CID 6446427) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol
PubChem CID6446427
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol
SMILESOC(/C=C/c1cc2c(cc1Br)OCO2)c1ccccc1
InChIInChI=1S/C16H13BrO3/c17-13-9-16-15(19-10-20-16)8-12(13)6-7-14(18)11-4-2-1-3-5-11/h1-9,14,18H,10H2/b7-6+
InChIKeyHQNRYLHTPULBCV-VOTSOKGWSA-N
XLogP3.92
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol?
The IUPAC name of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol (CID 6446427) is (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol.
What is the SMILES notation for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol?
The canonical SMILES for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol is OC(/C=C/c1cc2c(cc1Br)OCO2)c1ccccc1.
What is the InChIKey of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol?
The InChIKey is HQNRYLHTPULBCV-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H13BrO3/c17-13-9-16-15(19-10-20-16)8-12(13)6-7-14(18)11-4-2-1-3-5-11/h1-9,14,18H,10H2/b7-6+.
What are the key properties of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol?
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol has a molecular weight of 333.18 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol is sourced from PubChem (CID 6446427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).