tert-butyl 6-bromo-2-(3,4-dihydroxy-5-methoxyphenyl)-3-oxo-1H-indene-2-carboxylate

C21H21BrO6 — CID 101444361

IUPACtert-butyl 6-bromo-2-(3,4-dihydroxy-5-methoxyphenyl)-3-oxo-1H-indene-2-carboxylate
SMILESCOc1cc(C2(C(=O)OC(C)(C)C)Cc3cc(Br)ccc3C2=O)cc(O)c1O
InChIInChI=1S/C21H21BrO6/c1-20(2,3)28-19(26)21(12-8-15(23)17(24)16(9-12)27-4)10-11-7-13(22)5-6-14(11)18(21)25/h5-9,23-24H,10H2,1-4H3
InChIKeyAAEAEXCNYGMJBJ-UHFFFAOYSA-N
MW449.30 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl 6-bromo-2-(3,4-dihydroxy-5-methoxyphenyl)-3-oxo-1H-indene-2-carboxylate

tert-butyl 6-bromo-2-(3,4-dihydroxy-5-methoxyphenyl)-3-oxo-1H-indene-2-carboxylate (PubChem CID 101444361) has the molecular formula C21H21BrO6 and a molecular weight of 449.30 g/mol. Its IUPAC name is tert-butyl 6-bromo-2-(3,4-dihydroxy-5-methoxyphenyl)-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-2-(3,4-dihydroxy-5-methoxyphenyl)-3-oxo-1H-indene-2-carboxylate
PubChem CID101444361
Molecular FormulaC21H21BrO6
Molecular Weight449.30 g/mol
Exact Mass448.05
IUPAC Nametert-butyl 6-bromo-2-(3,4-dihydroxy-5-methoxyphenyl)-3-oxo-1H-indene-2-carboxylate
SMILESCOc1cc(C2(C(=O)OC(C)(C)C)Cc3cc(Br)ccc3C2=O)cc(O)c1O
InChIInChI=1S/C21H21BrO6/c1-20(2,3)28-19(26)21(12-8-15(23)17(24)16(9-12)27-4)10-11-7-13(22)5-6-14(11)18(21)25/h5-9,23-24H,10H2,1-4H3
InChIKeyAAEAEXCNYGMJBJ-UHFFFAOYSA-N
XLogP3.89
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate
CID 164686557
tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 102166533
ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate
CID 102227903
tert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate
CID 134833199
tert-butyl (3aR,4S,9bS)-8-bromo-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
CID 132606035
methyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate
CID 132821473
tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate
CID 170993430
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
CID 23158180
tert-butyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11338926
benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate
CID 134844255
5-bromospiro[3H-indene-2,4'-cyclopentene]-1-one
CID 155929540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-2-(3,4-dihydroxy-5-methoxyphenyl)-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl 6-bromo-2-(3,4-dihydroxy-5-methoxyphenyl)-3-oxo-1H-indene-2-carboxylate (CID 101444361) is tert-butyl 6-bromo-2-(3,4-dihydroxy-5-methoxyphenyl)-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-2-(3,4-dihydroxy-5-methoxyphenyl)-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-2-(3,4-dihydroxy-5-methoxyphenyl)-3-oxo-1H-indene-2-carboxylate is COc1cc(C2(C(=O)OC(C)(C)C)Cc3cc(Br)ccc3C2=O)cc(O)c1O.
What is the InChIKey of tert-butyl 6-bromo-2-(3,4-dihydroxy-5-methoxyphenyl)-3-oxo-1H-indene-2-carboxylate?
The InChIKey is AAEAEXCNYGMJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO6/c1-20(2,3)28-19(26)21(12-8-15(23)17(24)16(9-12)27-4)10-11-7-13(22)5-6-14(11)18(21)25/h5-9,23-24H,10H2,1-4H3.
What are the key properties of tert-butyl 6-bromo-2-(3,4-dihydroxy-5-methoxyphenyl)-3-oxo-1H-indene-2-carboxylate?
tert-butyl 6-bromo-2-(3,4-dihydroxy-5-methoxyphenyl)-3-oxo-1H-indene-2-carboxylate has a molecular weight of 449.30 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-2-(3,4-dihydroxy-5-methoxyphenyl)-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 101444361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).