3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid

C14H17FO5 — CID 117457625

IUPAC3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid
SMILESCOc1c(CC(C)(C)C(=O)O)cc2c(c1F)OCCO2
InChIInChI=1S/C14H17FO5/c1-14(2,13(16)17)7-8-6-9-12(20-5-4-19-9)10(15)11(8)18-3/h6H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyLYWFCJAQFBJAQZ-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.26
Rot. Bonds4

About 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid

3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid (PubChem CID 117457625) has the molecular formula C14H17FO5 and a molecular weight of 284.28 g/mol. Its IUPAC name is 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid
PubChem CID117457625
Molecular FormulaC14H17FO5
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid
SMILESCOc1c(CC(C)(C)C(=O)O)cc2c(c1F)OCCO2
InChIInChI=1S/C14H17FO5/c1-14(2,13(16)17)7-8-6-9-12(20-5-4-19-9)10(15)11(8)18-3/h6H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyLYWFCJAQFBJAQZ-UHFFFAOYSA-N
XLogP2.26
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117428706
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117462277
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 117424167
1-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methoxymethanamine
CID 117359360
2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117453858
3-amino-2-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117430640
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid
CID 117438009
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117344667
3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid
CID 117419598
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid
CID 117453579
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443306
3-(5-chloro-3-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406150

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid (CID 117457625) is 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid is COc1c(CC(C)(C)C(=O)O)cc2c(c1F)OCCO2.
What is the InChIKey of 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid?
The InChIKey is LYWFCJAQFBJAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO5/c1-14(2,13(16)17)7-8-6-9-12(20-5-4-19-9)10(15)11(8)18-3/h6H,4-5,7H2,1-3H3,(H,16,17).
What are the key properties of 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid?
3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid has a molecular weight of 284.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117457625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).