pentyl 2-[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]acetate

C20H23Cl2FN2O3 — CID 13453735

IUPACpentyl 2-[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]acetate
SMILESCCCCCOC(=O)COc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl
InChIInChI=1S/C20H23Cl2FN2O3/c1-2-3-6-9-27-19(26)12-28-18-11-17(15(23)10-14(18)21)25-20(22)13-7-4-5-8-16(13)24-25/h10-11H,2-9,12H2,1H3
InChIKeyUKVOURNXDSDDDL-UHFFFAOYSA-N
MW429.32 g/mol
LogP5.31
Rot. Bonds8

About pentyl 2-[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]acetate

pentyl 2-[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]acetate (PubChem CID 13453735) has the molecular formula C20H23Cl2FN2O3 and a molecular weight of 429.32 g/mol. Its IUPAC name is pentyl 2-[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]acetate.

Molecular Properties

Compound Namepentyl 2-[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]acetate
PubChem CID13453735
Molecular FormulaC20H23Cl2FN2O3
Molecular Weight429.32 g/mol
Exact Mass428.11
IUPAC Namepentyl 2-[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]acetate
SMILESCCCCCOC(=O)COc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl
InChIInChI=1S/C20H23Cl2FN2O3/c1-2-3-6-9-27-19(26)12-28-18-11-17(15(23)10-14(18)21)25-20(22)13-7-4-5-8-16(13)24-25/h10-11H,2-9,12H2,1H3
InChIKeyUKVOURNXDSDDDL-UHFFFAOYSA-N
XLogP5.31
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.32
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]acetate?
The IUPAC name of pentyl 2-[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]acetate (CID 13453735) is pentyl 2-[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]acetate.
What is the SMILES notation for pentyl 2-[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]acetate?
The canonical SMILES for pentyl 2-[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]acetate is CCCCCOC(=O)COc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl.
What is the InChIKey of pentyl 2-[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]acetate?
The InChIKey is UKVOURNXDSDDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2FN2O3/c1-2-3-6-9-27-19(26)12-28-18-11-17(15(23)10-14(18)21)25-20(22)13-7-4-5-8-16(13)24-25/h10-11H,2-9,12H2,1H3.
What are the key properties of pentyl 2-[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]acetate?
pentyl 2-[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]acetate has a molecular weight of 429.32 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]acetate is sourced from PubChem (CID 13453735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).