1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone

C16H13BrO4 — CID 82810494

IUPAC1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone
SMILESO=C(COCc1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13BrO4/c17-13-4-1-11(2-5-13)8-19-9-14(18)12-3-6-15-16(7-12)21-10-20-15/h1-7H,8-10H2
InChIKeyMRXPTBHEFLJKGX-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.58
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone

1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone (PubChem CID 82810494) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone
PubChem CID82810494
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone
SMILESO=C(COCc1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13BrO4/c17-13-4-1-11(2-5-13)8-19-9-14(18)12-3-6-15-16(7-12)21-10-20-15/h1-7H,8-10H2
InChIKeyMRXPTBHEFLJKGX-UHFFFAOYSA-N
XLogP3.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 8022199
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971731
1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone
CID 64639499
1-(1,3-benzodioxol-5-yl)-2-(2-cyclobutylethoxy)ethanone
CID 114157694
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone
CID 63906029
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 135086265
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46662046
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8535682
1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone
CID 51363306
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one
CID 62043610

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone (CID 82810494) is 1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone is O=C(COCc1ccc(Br)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone?
The InChIKey is MRXPTBHEFLJKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c17-13-4-1-11(2-5-13)8-19-9-14(18)12-3-6-15-16(7-12)21-10-20-15/h1-7H,8-10H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone has a molecular weight of 349.18 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone is sourced from PubChem (CID 82810494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).