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

C14H17ClO5 — CID 62395424

IUPACethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate
SMILESCCOC(=O)C(CC)C(O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H17ClO5/c1-3-9(14(17)18-4-2)12(16)8-5-10(15)13-11(6-8)19-7-20-13/h5-6,9,12,16H,3-4,7H2,1-2H3
InChIKeyNFOIDYHSRGIUSM-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.69
Rot. Bonds5

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

ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate (PubChem CID 62395424) has the molecular formula C14H17ClO5 and a molecular weight of 300.74 g/mol. Its IUPAC name is ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate
PubChem CID62395424
Molecular FormulaC14H17ClO5
Molecular Weight300.74 g/mol
Exact Mass300.08
IUPAC Nameethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate
SMILESCCOC(=O)C(CC)C(O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H17ClO5/c1-3-9(14(17)18-4-2)12(16)8-5-10(15)13-11(6-8)19-7-20-13/h5-6,9,12,16H,3-4,7H2,1-2H3
InChIKeyNFOIDYHSRGIUSM-UHFFFAOYSA-N
XLogP2.69
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate?
The IUPAC name of ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate (CID 62395424) is ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate.
What is the SMILES notation for ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate?
The canonical SMILES for ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate is CCOC(=O)C(CC)C(O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate?
The InChIKey is NFOIDYHSRGIUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5/c1-3-9(14(17)18-4-2)12(16)8-5-10(15)13-11(6-8)19-7-20-13/h5-6,9,12,16H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate?
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate has a molecular weight of 300.74 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate is sourced from PubChem (CID 62395424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).