ethyl 2-[3-(5,6-difluoroisoquinolin-8-yl)-4-methoxyphenyl]acetate

C20H17F2NO3 — CID 126597203

IUPACethyl 2-[3-(5,6-difluoroisoquinolin-8-yl)-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2cc(F)c(F)c3ccncc23)c1
InChIInChI=1S/C20H17F2NO3/c1-3-26-19(24)9-12-4-5-18(25-2)15(8-12)14-10-17(21)20(22)13-6-7-23-11-16(13)14/h4-8,10-11H,3,9H2,1-2H3
InChIKeyKDJGDDYLFQHSLY-UHFFFAOYSA-N
MW357.36 g/mol
LogP4.29
Rot. Bonds5

About ethyl 2-[3-(5,6-difluoroisoquinolin-8-yl)-4-methoxyphenyl]acetate

ethyl 2-[3-(5,6-difluoroisoquinolin-8-yl)-4-methoxyphenyl]acetate (PubChem CID 126597203) has the molecular formula C20H17F2NO3 and a molecular weight of 357.36 g/mol. Its IUPAC name is ethyl 2-[3-(5,6-difluoroisoquinolin-8-yl)-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(5,6-difluoroisoquinolin-8-yl)-4-methoxyphenyl]acetate
PubChem CID126597203
Molecular FormulaC20H17F2NO3
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Nameethyl 2-[3-(5,6-difluoroisoquinolin-8-yl)-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2cc(F)c(F)c3ccncc23)c1
InChIInChI=1S/C20H17F2NO3/c1-3-26-19(24)9-12-4-5-18(25-2)15(8-12)14-10-17(21)20(22)13-6-7-23-11-16(13)14/h4-8,10-11H,3,9H2,1-2H3
InChIKeyKDJGDDYLFQHSLY-UHFFFAOYSA-N
XLogP4.29
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(5,6-difluoroisoquinolin-8-yl)-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-(5,6-difluoroisoquinolin-8-yl)-4-methoxyphenyl]acetate (CID 126597203) is ethyl 2-[3-(5,6-difluoroisoquinolin-8-yl)-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(5,6-difluoroisoquinolin-8-yl)-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-(5,6-difluoroisoquinolin-8-yl)-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(-c2cc(F)c(F)c3ccncc23)c1.
What is the InChIKey of ethyl 2-[3-(5,6-difluoroisoquinolin-8-yl)-4-methoxyphenyl]acetate?
The InChIKey is KDJGDDYLFQHSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO3/c1-3-26-19(24)9-12-4-5-18(25-2)15(8-12)14-10-17(21)20(22)13-6-7-23-11-16(13)14/h4-8,10-11H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[3-(5,6-difluoroisoquinolin-8-yl)-4-methoxyphenyl]acetate?
ethyl 2-[3-(5,6-difluoroisoquinolin-8-yl)-4-methoxyphenyl]acetate has a molecular weight of 357.36 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(5,6-difluoroisoquinolin-8-yl)-4-methoxyphenyl]acetate is sourced from PubChem (CID 126597203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).