1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone

C16H13BrO4 — CID 78906397

IUPAC1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13BrO4/c1-10(18)13-7-12(17)3-5-14(13)19-8-11-2-4-15-16(6-11)21-9-20-15/h2-7H,8-9H2,1H3
InChIKeyICFPEKXMEVEKCP-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.96
Rot. Bonds4

About 1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone

1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone (PubChem CID 78906397) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone
PubChem CID78906397
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13BrO4/c1-10(18)13-7-12(17)3-5-14(13)19-8-11-2-4-15-16(6-11)21-9-20-15/h2-7H,8-9H2,1H3
InChIKeyICFPEKXMEVEKCP-UHFFFAOYSA-N
XLogP3.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate
CID 7786393
2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide
CID 62494738
2-(1,3-benzodioxol-5-ylmethoxy)-4-methoxybenzamide
CID 18166105
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 2582175
4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde
CID 79111108
2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide
CID 28602236
(2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 26949328
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 1190323
4-(1,3-benzodioxol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid
CID 11723886
N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(4-bromophenyl)acetamide
CID 71795812
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide
CID 1294409
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide
CID 19701963

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone (CID 78906397) is 1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone is CC(=O)c1cc(Br)ccc1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone?
The InChIKey is ICFPEKXMEVEKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c1-10(18)13-7-12(17)3-5-14(13)19-8-11-2-4-15-16(6-11)21-9-20-15/h2-7H,8-9H2,1H3.
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone?
1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone has a molecular weight of 349.18 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone is sourced from PubChem (CID 78906397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).