1-O-(2-ethylhexyl) 3-O-methyl indazole-1,3-dicarboxylate

C18H24N2O4 — CID 170407140

IUPAC1-O-(2-ethylhexyl) 3-O-methyl indazole-1,3-dicarboxylate
SMILESCCCCC(CC)COC(=O)n1nc(C(=O)OC)c2ccccc21
InChIInChI=1S/C18H24N2O4/c1-4-6-9-13(5-2)12-24-18(22)20-15-11-8-7-10-14(15)16(19-20)17(21)23-3/h7-8,10-11,13H,4-6,9,12H2,1-3H3
InChIKeyLXPLRMGXIYWSBG-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.02
Rot. Bonds7

About 1-O-(2-ethylhexyl) 3-O-methyl indazole-1,3-dicarboxylate

1-O-(2-ethylhexyl) 3-O-methyl indazole-1,3-dicarboxylate (PubChem CID 170407140) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 3-O-methyl indazole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 3-O-methyl indazole-1,3-dicarboxylate
PubChem CID170407140
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name1-O-(2-ethylhexyl) 3-O-methyl indazole-1,3-dicarboxylate
SMILESCCCCC(CC)COC(=O)n1nc(C(=O)OC)c2ccccc21
InChIInChI=1S/C18H24N2O4/c1-4-6-9-13(5-2)12-24-18(22)20-15-11-8-7-10-14(15)16(19-20)17(21)23-3/h7-8,10-11,13H,4-6,9,12H2,1-3H3
InChIKeyLXPLRMGXIYWSBG-UHFFFAOYSA-N
XLogP4.02
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
2-ethylhexyl pyridine-2-carboxylate
CID 46198409
2-ethylhexyl N-naphthalen-1-ylcarbamate
CID 15066270
benzoic acid;2-ethylhexyl benzoate
CID 90214866
methyl 1-(2-methylpropyl)indazole-3-carboxylate
CID 10489745
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
2-ethylhexyl 2-(diethylamino)benzoate
CID 68841644
2-ethylhexyl 2,3-dihydroindole-1-carboxylate
CID 54416259
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylhexyl) 3-O-methyl indazole-1,3-dicarboxylate?
The IUPAC name of 1-O-(2-ethylhexyl) 3-O-methyl indazole-1,3-dicarboxylate (CID 170407140) is 1-O-(2-ethylhexyl) 3-O-methyl indazole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 3-O-methyl indazole-1,3-dicarboxylate?
The canonical SMILES for 1-O-(2-ethylhexyl) 3-O-methyl indazole-1,3-dicarboxylate is CCCCC(CC)COC(=O)n1nc(C(=O)OC)c2ccccc21.
What is the InChIKey of 1-O-(2-ethylhexyl) 3-O-methyl indazole-1,3-dicarboxylate?
The InChIKey is LXPLRMGXIYWSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-4-6-9-13(5-2)12-24-18(22)20-15-11-8-7-10-14(15)16(19-20)17(21)23-3/h7-8,10-11,13H,4-6,9,12H2,1-3H3.
What are the key properties of 1-O-(2-ethylhexyl) 3-O-methyl indazole-1,3-dicarboxylate?
1-O-(2-ethylhexyl) 3-O-methyl indazole-1,3-dicarboxylate has a molecular weight of 332.40 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylhexyl) 3-O-methyl indazole-1,3-dicarboxylate is sourced from PubChem (CID 170407140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).