methyl 4-[[(1R)-1-butyl-3-oxo-2H-inden-1-yl]methyl]benzoate

C22H24O3 — CID 138977187

IUPACmethyl 4-[[(1R)-1-butyl-3-oxo-2H-inden-1-yl]methyl]benzoate
SMILESCCCC[C@@]1(Cc2ccc(C(=O)OC)cc2)CC(=O)c2ccccc21
InChIInChI=1S/C22H24O3/c1-3-4-13-22(15-20(23)18-7-5-6-8-19(18)22)14-16-9-11-17(12-10-16)21(24)25-2/h5-12H,3-4,13-15H2,1-2H3/t22-/m1/s1
InChIKeyDJTORKYBFJGEJE-JOCHJYFZSA-N
MW336.43 g/mol
LogP4.73
Rot. Bonds6

About methyl 4-[[(1R)-1-butyl-3-oxo-2H-inden-1-yl]methyl]benzoate

methyl 4-[[(1R)-1-butyl-3-oxo-2H-inden-1-yl]methyl]benzoate (PubChem CID 138977187) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl 4-[[(1R)-1-butyl-3-oxo-2H-inden-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-1-butyl-3-oxo-2H-inden-1-yl]methyl]benzoate
PubChem CID138977187
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Namemethyl 4-[[(1R)-1-butyl-3-oxo-2H-inden-1-yl]methyl]benzoate
SMILESCCCC[C@@]1(Cc2ccc(C(=O)OC)cc2)CC(=O)c2ccccc21
InChIInChI=1S/C22H24O3/c1-3-4-13-22(15-20(23)18-7-5-6-8-19(18)22)14-16-9-11-17(12-10-16)21(24)25-2/h5-12H,3-4,13-15H2,1-2H3/t22-/m1/s1
InChIKeyDJTORKYBFJGEJE-JOCHJYFZSA-N
XLogP4.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[[(1R)-1-butyl-3-oxo-2H-inden-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-1-butyl-3-oxo-2H-inden-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(1R)-1-butyl-3-oxo-2H-inden-1-yl]methyl]benzoate (CID 138977187) is methyl 4-[[(1R)-1-butyl-3-oxo-2H-inden-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-1-butyl-3-oxo-2H-inden-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1R)-1-butyl-3-oxo-2H-inden-1-yl]methyl]benzoate is CCCC[C@@]1(Cc2ccc(C(=O)OC)cc2)CC(=O)c2ccccc21.
What is the InChIKey of methyl 4-[[(1R)-1-butyl-3-oxo-2H-inden-1-yl]methyl]benzoate?
The InChIKey is DJTORKYBFJGEJE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H24O3/c1-3-4-13-22(15-20(23)18-7-5-6-8-19(18)22)14-16-9-11-17(12-10-16)21(24)25-2/h5-12H,3-4,13-15H2,1-2H3/t22-/m1/s1.
What are the key properties of methyl 4-[[(1R)-1-butyl-3-oxo-2H-inden-1-yl]methyl]benzoate?
methyl 4-[[(1R)-1-butyl-3-oxo-2H-inden-1-yl]methyl]benzoate has a molecular weight of 336.43 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-1-butyl-3-oxo-2H-inden-1-yl]methyl]benzoate is sourced from PubChem (CID 138977187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).