pentyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate

C18H18ClF3N2O3 — CID 145267119

IUPACpentyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
SMILESCCCCCOC(=O)c1cc(-c2nn(C)c(C(F)(F)F)cc2=O)ccc1Cl
InChIInChI=1S/C18H18ClF3N2O3/c1-3-4-5-8-27-17(26)12-9-11(6-7-13(12)19)16-14(25)10-15(18(20,21)22)24(2)23-16/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyKLYOKDCTRFOPKH-UHFFFAOYSA-N
MW402.80 g/mol
LogP4.47
Rot. Bonds6

About pentyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate

pentyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate (PubChem CID 145267119) has the molecular formula C18H18ClF3N2O3 and a molecular weight of 402.80 g/mol. Its IUPAC name is pentyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate.

Molecular Properties

Compound Namepentyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
PubChem CID145267119
Molecular FormulaC18H18ClF3N2O3
Molecular Weight402.80 g/mol
Exact Mass402.10
IUPAC Namepentyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
SMILESCCCCCOC(=O)c1cc(-c2nn(C)c(C(F)(F)F)cc2=O)ccc1Cl
InChIInChI=1S/C18H18ClF3N2O3/c1-3-4-5-8-27-17(26)12-9-11(6-7-13(12)19)16-14(25)10-15(18(20,21)22)24(2)23-16/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyKLYOKDCTRFOPKH-UHFFFAOYSA-N
XLogP4.47
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 54.47
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-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
The IUPAC name of pentyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate (CID 145267119) is pentyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate.
What is the SMILES notation for pentyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
The canonical SMILES for pentyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate is CCCCCOC(=O)c1cc(-c2nn(C)c(C(F)(F)F)cc2=O)ccc1Cl.
What is the InChIKey of pentyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
The InChIKey is KLYOKDCTRFOPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O3/c1-3-4-5-8-27-17(26)12-9-11(6-7-13(12)19)16-14(25)10-15(18(20,21)22)24(2)23-16/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of pentyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
pentyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate has a molecular weight of 402.80 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate is sourced from PubChem (CID 145267119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).