[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate

C21H22O3 — CID 7743797

IUPAC[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)O[C@H](C)C(=O)c2ccc3c(c2)CCC3)c1
InChIInChI=1S/C21H22O3/c1-13-7-8-14(2)19(11-13)21(23)24-15(3)20(22)18-10-9-16-5-4-6-17(16)12-18/h7-12,15H,4-6H2,1-3H3/t15-/m1/s1
InChIKeyMHUPIUFOEDVPAY-OAHLLOKOSA-N
MW322.40 g/mol
LogP4.22
Rot. Bonds4

About [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate (PubChem CID 7743797) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
PubChem CID7743797
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)O[C@H](C)C(=O)c2ccc3c(c2)CCC3)c1
InChIInChI=1S/C21H22O3/c1-13-7-8-14(2)19(11-13)21(23)24-15(3)20(22)18-10-9-16-5-4-6-17(16)12-18/h7-12,15H,4-6H2,1-3H3/t15-/m1/s1
InChIKeyMHUPIUFOEDVPAY-OAHLLOKOSA-N
XLogP4.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 7849248
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7866252
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759501
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786289
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786288
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7794882
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170377
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737773
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466260
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467911
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834734
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
CID 7767577

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate (CID 7743797) is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)O[C@H](C)C(=O)c2ccc3c(c2)CCC3)c1.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The InChIKey is MHUPIUFOEDVPAY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22O3/c1-13-7-8-14(2)19(11-13)21(23)24-15(3)20(22)18-10-9-16-5-4-6-17(16)12-18/h7-12,15H,4-6H2,1-3H3/t15-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate has a molecular weight of 322.40 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate is sourced from PubChem (CID 7743797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).