2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde

C14H9BrO4 — CID 43364678

IUPAC2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde
SMILESO=Cc1ccc(Br)cc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C14H9BrO4/c15-10-2-1-9(7-16)13(5-10)19-11-3-4-12-14(6-11)18-8-17-12/h1-7H,8H2
InChIKeyCQOMTGGGGURIJJ-UHFFFAOYSA-N
MW321.13 g/mol
LogP3.78
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde

2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde (PubChem CID 43364678) has the molecular formula C14H9BrO4 and a molecular weight of 321.13 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde
PubChem CID43364678
Molecular FormulaC14H9BrO4
Molecular Weight321.13 g/mol
Exact Mass319.97
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde
SMILESO=Cc1ccc(Br)cc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C14H9BrO4/c15-10-2-1-9(7-16)13(5-10)19-11-3-4-12-14(6-11)18-8-17-12/h1-7H,8H2
InChIKeyCQOMTGGGGURIJJ-UHFFFAOYSA-N
XLogP3.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Phenylmethoxy-1,3-benzodioxole-5-carbaldehyde
CID 10729738
Ethyl 2-fluoro-6-[3,4-(methylenedioxy)phenoxy]benzoate
CID 15540783
(2-Fluoro-2-methyl-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate
CID 122451472
(2,2-Difluoro-1,3-benzodioxol-5-yl) 4-bromo-2,6-difluorobenzoate
CID 122451473
Methyl 4-bromo-2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoate
CID 137406422
Methyl 4-bromo-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoate
CID 137406696
4-Bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde
CID 137406786
CID 154644857
CID 154644857
4-Bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzaldehyde
CID 154644944
4-Bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
CID 154645150
5,6'-Diformyl-2-methoxy-3',4'-methylenedioxydiphenyl ether
CID 14614193
4',6-Diformyl-3,4-methylenedioxydiphenyl ether
CID 129819872

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde (CID 43364678) is 2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde is O=Cc1ccc(Br)cc1Oc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde?
The InChIKey is CQOMTGGGGURIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrO4/c15-10-2-1-9(7-16)13(5-10)19-11-3-4-12-14(6-11)18-8-17-12/h1-7H,8H2.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde?
2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde has a molecular weight of 321.13 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde is sourced from PubChem (CID 43364678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).