3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid

C11H8BrFO4 — CID 79727148

IUPAC3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C11H8BrFO4/c12-7-3-6(4-8(13)11(14)15)5-9-10(7)17-2-1-16-9/h3-5H,1-2H2,(H,14,15)
InChIKeyKDHVAELFHVWRDZ-UHFFFAOYSA-N
MW303.08 g/mol
LogP2.62
Rot. Bonds2

About 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid

3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid (PubChem CID 79727148) has the molecular formula C11H8BrFO4 and a molecular weight of 303.08 g/mol. Its IUPAC name is 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid
PubChem CID79727148
Molecular FormulaC11H8BrFO4
Molecular Weight303.08 g/mol
Exact Mass301.96
IUPAC Name3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C11H8BrFO4/c12-7-3-6(4-8(13)11(14)15)5-9-10(7)17-2-1-16-9/h3-5H,1-2H2,(H,14,15)
InChIKeyKDHVAELFHVWRDZ-UHFFFAOYSA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.08
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal
CID 79334397
3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119249707
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 79341127
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine
CID 79329095
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enal
CID 79331610
(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 43343973
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxy]acetic acid
CID 121210349
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 126785979
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole
CID 5358503
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 43143963

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid (CID 79727148) is 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid is O=C(O)C(F)=Cc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid?
The InChIKey is KDHVAELFHVWRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFO4/c12-7-3-6(4-8(13)11(14)15)5-9-10(7)17-2-1-16-9/h3-5H,1-2H2,(H,14,15).
What are the key properties of 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid?
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid has a molecular weight of 303.08 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 79727148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).