ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate

C15H19ClO5 — CID 62395599

IUPACethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate
SMILESCCOC(=O)C(CC)C(O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H19ClO5/c1-3-10(15(18)19-4-2)13(17)9-7-11(16)14-12(8-9)20-5-6-21-14/h7-8,10,13,17H,3-6H2,1-2H3
InChIKeyHXTGVFXXYKHCLO-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.73
Rot. Bonds5

About ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate

ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate (PubChem CID 62395599) has the molecular formula C15H19ClO5 and a molecular weight of 314.77 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate
PubChem CID62395599
Molecular FormulaC15H19ClO5
Molecular Weight314.77 g/mol
Exact Mass314.09
IUPAC Nameethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate
SMILESCCOC(=O)C(CC)C(O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H19ClO5/c1-3-10(15(18)19-4-2)13(17)9-7-11(16)14-12(8-9)20-5-6-21-14/h7-8,10,13,17H,3-6H2,1-2H3
InChIKeyHXTGVFXXYKHCLO-UHFFFAOYSA-N
XLogP2.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate with MolForge

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Related Compounds

ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate
CID 62395424
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate
CID 79366550
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
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 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate
CID 64542018
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol
CID 113291524
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
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid
CID 64528758
2-(butan-2-ylamino)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 61024124

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate?
The IUPAC name of ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate (CID 62395599) is ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate.
What is the SMILES notation for ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate?
The canonical SMILES for ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate is CCOC(=O)C(CC)C(O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate?
The InChIKey is HXTGVFXXYKHCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO5/c1-3-10(15(18)19-4-2)13(17)9-7-11(16)14-12(8-9)20-5-6-21-14/h7-8,10,13,17H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate?
ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate has a molecular weight of 314.77 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate is sourced from PubChem (CID 62395599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).