benzyl 2-acetyl-6-(dimethylamino)-3-oxo-1,2-dihydroindene-5-carboxylate

C21H21NO4 — CID 71023762

IUPACbenzyl 2-acetyl-6-(dimethylamino)-3-oxo-1,2-dihydroindene-5-carboxylate
SMILESCC(=O)C1Cc2cc(N(C)C)c(C(=O)OCc3ccccc3)cc2C1=O
InChIInChI=1S/C21H21NO4/c1-13(23)16-9-15-10-19(22(2)3)18(11-17(15)20(16)24)21(25)26-12-14-7-5-4-6-8-14/h4-8,10-11,16H,9,12H2,1-3H3
InChIKeyDYFKNEACHJYRDH-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.05
Rot. Bonds5

About benzyl 2-acetyl-6-(dimethylamino)-3-oxo-1,2-dihydroindene-5-carboxylate

benzyl 2-acetyl-6-(dimethylamino)-3-oxo-1,2-dihydroindene-5-carboxylate (PubChem CID 71023762) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is benzyl 2-acetyl-6-(dimethylamino)-3-oxo-1,2-dihydroindene-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-acetyl-6-(dimethylamino)-3-oxo-1,2-dihydroindene-5-carboxylate
PubChem CID71023762
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namebenzyl 2-acetyl-6-(dimethylamino)-3-oxo-1,2-dihydroindene-5-carboxylate
SMILESCC(=O)C1Cc2cc(N(C)C)c(C(=O)OCc3ccccc3)cc2C1=O
InChIInChI=1S/C21H21NO4/c1-13(23)16-9-15-10-19(22(2)3)18(11-17(15)20(16)24)21(25)26-12-14-7-5-4-6-8-14/h4-8,10-11,16H,9,12H2,1-3H3
InChIKeyDYFKNEACHJYRDH-UHFFFAOYSA-N
XLogP3.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(dimethylamino)benzoate
CID 58143131
benzyl 5-amino-2-(dimethylamino)benzoate
CID 61310016
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
benzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate
CID 134420146
benzyl acetate
CID 8785
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546
tribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate
CID 138514198
5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid
CID 19841246
CID 59943442
CID 59943442
pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate
CID 61322383
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
benzyl acetate;formonitrile
CID 175329925

Frequently Asked Questions

What is the IUPAC name of benzyl 2-acetyl-6-(dimethylamino)-3-oxo-1,2-dihydroindene-5-carboxylate?
The IUPAC name of benzyl 2-acetyl-6-(dimethylamino)-3-oxo-1,2-dihydroindene-5-carboxylate (CID 71023762) is benzyl 2-acetyl-6-(dimethylamino)-3-oxo-1,2-dihydroindene-5-carboxylate.
What is the SMILES notation for benzyl 2-acetyl-6-(dimethylamino)-3-oxo-1,2-dihydroindene-5-carboxylate?
The canonical SMILES for benzyl 2-acetyl-6-(dimethylamino)-3-oxo-1,2-dihydroindene-5-carboxylate is CC(=O)C1Cc2cc(N(C)C)c(C(=O)OCc3ccccc3)cc2C1=O.
What is the InChIKey of benzyl 2-acetyl-6-(dimethylamino)-3-oxo-1,2-dihydroindene-5-carboxylate?
The InChIKey is DYFKNEACHJYRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13(23)16-9-15-10-19(22(2)3)18(11-17(15)20(16)24)21(25)26-12-14-7-5-4-6-8-14/h4-8,10-11,16H,9,12H2,1-3H3.
What are the key properties of benzyl 2-acetyl-6-(dimethylamino)-3-oxo-1,2-dihydroindene-5-carboxylate?
benzyl 2-acetyl-6-(dimethylamino)-3-oxo-1,2-dihydroindene-5-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-acetyl-6-(dimethylamino)-3-oxo-1,2-dihydroindene-5-carboxylate is sourced from PubChem (CID 71023762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).