1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone

C19H13BrO4 — CID 8022199

IUPAC1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone
SMILESO=C(COc1ccc2cc(Br)ccc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H13BrO4/c20-15-4-1-13-8-16(5-2-12(13)7-15)22-10-17(21)14-3-6-18-19(9-14)24-11-23-18/h1-9H,10-11H2
InChIKeyYSJKSIDVJDQFBN-UHFFFAOYSA-N
MW385.21 g/mol
LogP4.59
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone

1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone (PubChem CID 8022199) has the molecular formula C19H13BrO4 and a molecular weight of 385.21 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone
PubChem CID8022199
Molecular FormulaC19H13BrO4
Molecular Weight385.21 g/mol
Exact Mass384.00
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone
SMILESO=C(COc1ccc2cc(Br)ccc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H13BrO4/c20-15-4-1-13-8-16(5-2-12(13)7-15)22-10-17(21)14-3-6-18-19(9-14)24-11-23-18/h1-9H,10-11H2
InChIKeyYSJKSIDVJDQFBN-UHFFFAOYSA-N
XLogP4.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyacetamide
CID 7786798
2-(1,3-benzodioxol-5-yloxy)-1-(4-methylphenyl)ethanone
CID 38114433
2-(6-bromonaphthalen-2-yl)oxy-1-(4-chlorophenyl)ethanone
CID 4213919
1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone
CID 82810494
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971731
1-(1,3-benzodioxol-5-yl)-2-[(5-chloro-3-pyridinyl)oxy]ethanone
CID 64601657
2-(4-bromo-2-fluorophenoxy)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 7500205
1-(1,3-benzodioxol-5-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
CID 8528159
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone
CID 7473176
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326283
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2289647
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone (CID 8022199) is 1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone is O=C(COc1ccc2cc(Br)ccc2c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone?
The InChIKey is YSJKSIDVJDQFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO4/c20-15-4-1-13-8-16(5-2-12(13)7-15)22-10-17(21)14-3-6-18-19(9-14)24-11-23-18/h1-9H,10-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone?
1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone has a molecular weight of 385.21 g/mol, XLogP of 4.59, 4 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-(6-bromonaphthalen-2-yl)oxyethanone is sourced from PubChem (CID 8022199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).