ethyl 2-[2-chloro-4-fluoro-5-(4,5,6,7-tetrahydroindazol-2-yl)phenoxy]acetate

C17H18ClFN2O3 — CID 131714980

IUPACethyl 2-[2-chloro-4-fluoro-5-(4,5,6,7-tetrahydroindazol-2-yl)phenoxy]acetate
SMILESCCOC(=O)COc1cc(-n2cc3c(n2)CCCC3)c(F)cc1Cl
InChIInChI=1S/C17H18ClFN2O3/c1-2-23-17(22)10-24-16-8-15(13(19)7-12(16)18)21-9-11-5-3-4-6-14(11)20-21/h7-9H,2-6,10H2,1H3
InChIKeyDFCKTJHDOWZTJA-UHFFFAOYSA-N
MW352.79 g/mol
LogP3.49
Rot. Bonds5

About ethyl 2-[2-chloro-4-fluoro-5-(4,5,6,7-tetrahydroindazol-2-yl)phenoxy]acetate

ethyl 2-[2-chloro-4-fluoro-5-(4,5,6,7-tetrahydroindazol-2-yl)phenoxy]acetate (PubChem CID 131714980) has the molecular formula C17H18ClFN2O3 and a molecular weight of 352.79 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-fluoro-5-(4,5,6,7-tetrahydroindazol-2-yl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-fluoro-5-(4,5,6,7-tetrahydroindazol-2-yl)phenoxy]acetate
PubChem CID131714980
Molecular FormulaC17H18ClFN2O3
Molecular Weight352.79 g/mol
Exact Mass352.10
IUPAC Nameethyl 2-[2-chloro-4-fluoro-5-(4,5,6,7-tetrahydroindazol-2-yl)phenoxy]acetate
SMILESCCOC(=O)COc1cc(-n2cc3c(n2)CCCC3)c(F)cc1Cl
InChIInChI=1S/C17H18ClFN2O3/c1-2-23-17(22)10-24-16-8-15(13(19)7-12(16)18)21-9-11-5-3-4-6-14(11)20-21/h7-9H,2-6,10H2,1H3
InChIKeyDFCKTJHDOWZTJA-UHFFFAOYSA-N
XLogP3.49
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-fluoro-5-(4,5,6,7-tetrahydroindazol-2-yl)phenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-fluoro-5-(4,5,6,7-tetrahydroindazol-2-yl)phenoxy]acetate (CID 131714980) is ethyl 2-[2-chloro-4-fluoro-5-(4,5,6,7-tetrahydroindazol-2-yl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-fluoro-5-(4,5,6,7-tetrahydroindazol-2-yl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-fluoro-5-(4,5,6,7-tetrahydroindazol-2-yl)phenoxy]acetate is CCOC(=O)COc1cc(-n2cc3c(n2)CCCC3)c(F)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-fluoro-5-(4,5,6,7-tetrahydroindazol-2-yl)phenoxy]acetate?
The InChIKey is DFCKTJHDOWZTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O3/c1-2-23-17(22)10-24-16-8-15(13(19)7-12(16)18)21-9-11-5-3-4-6-14(11)20-21/h7-9H,2-6,10H2,1H3.
What are the key properties of ethyl 2-[2-chloro-4-fluoro-5-(4,5,6,7-tetrahydroindazol-2-yl)phenoxy]acetate?
ethyl 2-[2-chloro-4-fluoro-5-(4,5,6,7-tetrahydroindazol-2-yl)phenoxy]acetate has a molecular weight of 352.79 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-fluoro-5-(4,5,6,7-tetrahydroindazol-2-yl)phenoxy]acetate is sourced from PubChem (CID 131714980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).