ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate

C13H14ClFO5 — CID 79366550

IUPACethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)C(O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H14ClFO5/c1-2-18-13(17)10(15)11(16)7-5-8(14)12-9(6-7)19-3-4-20-12/h5-6,10-11,16H,2-4H2,1H3
InChIKeyORIFVVZMXBXOCJ-UHFFFAOYSA-N
MW304.70 g/mol
LogP2.05
Rot. Bonds4

About ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate

ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate (PubChem CID 79366550) has the molecular formula C13H14ClFO5 and a molecular weight of 304.70 g/mol. Its IUPAC name is ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate
PubChem CID79366550
Molecular FormulaC13H14ClFO5
Molecular Weight304.70 g/mol
Exact Mass304.05
IUPAC Nameethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)C(O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H14ClFO5/c1-2-18-13(17)10(15)11(16)7-5-8(14)12-9(6-7)19-3-4-20-12/h5-6,10-11,16H,2-4H2,1H3
InChIKeyORIFVVZMXBXOCJ-UHFFFAOYSA-N
XLogP2.05
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate
CID 62395599
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate
CID 64542018
ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 93294681
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propylamino)acetate
CID 60795378
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate
CID 62395424
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol
CID 113291524
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid
CID 64528758
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 62763630
ethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 117383481
diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate
CID 33245236
ethyl 2-amino-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoate
CID 62962393

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate (CID 79366550) is ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate is CCOC(=O)C(F)C(O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate?
The InChIKey is ORIFVVZMXBXOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO5/c1-2-18-13(17)10(15)11(16)7-5-8(14)12-9(6-7)19-3-4-20-12/h5-6,10-11,16H,2-4H2,1H3.
What are the key properties of ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate?
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate has a molecular weight of 304.70 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate is sourced from PubChem (CID 79366550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).