3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanal

C12H13BrO3 — CID 117458946

IUPAC3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanal
SMILESCOc1cc(CCC=O)c(Br)c2c1OCC2
InChIInChI=1S/C12H13BrO3/c1-15-10-7-8(3-2-5-14)11(13)9-4-6-16-12(9)10/h5,7H,2-4,6H2,1H3
InChIKeyKAJZGTJZCSBLMB-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.52
Rot. Bonds4

About 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanal

3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanal (PubChem CID 117458946) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanal.

Molecular Properties

Compound Name3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanal
PubChem CID117458946
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanal
SMILESCOc1cc(CCC=O)c(Br)c2c1OCC2
InChIInChI=1S/C12H13BrO3/c1-15-10-7-8(3-2-5-14)11(13)9-4-6-16-12(9)10/h5,7H,2-4,6H2,1H3
InChIKeyKAJZGTJZCSBLMB-UHFFFAOYSA-N
XLogP2.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 117434905
3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 117461046
2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 117484849
4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 117275802
(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methanol
CID 117305849
3-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propan-1-ol
CID 117358684
3-(2-bromo-5-methoxy-4-methylphenyl)propanal
CID 117395582
4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 117429741
3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanal
CID 117374005
4-(7-methoxy-1,3-benzodioxol-5-yl)butanal
CID 158241343
3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine
CID 117480079
1-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propan-2-ol
CID 117358761

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanal?
The IUPAC name of 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanal (CID 117458946) is 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanal.
What is the SMILES notation for 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanal?
The canonical SMILES for 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanal is COc1cc(CCC=O)c(Br)c2c1OCC2.
What is the InChIKey of 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanal?
The InChIKey is KAJZGTJZCSBLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-15-10-7-8(3-2-5-14)11(13)9-4-6-16-12(9)10/h5,7H,2-4,6H2,1H3.
What are the key properties of 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanal?
3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanal has a molecular weight of 285.14 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanal is sourced from PubChem (CID 117458946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).