ethyl 2-[2-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetate

C19H19BrO3 — CID 170559394

IUPACethyl 2-[2-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1O[C@H]1CCc2ccc(Br)cc21
InChIInChI=1S/C19H19BrO3/c1-2-22-19(21)11-14-5-3-4-6-17(14)23-18-10-8-13-7-9-15(20)12-16(13)18/h3-7,9,12,18H,2,8,10-11H2,1H3/t18-/m0/s1
InChIKeyIRAUAVCWHQOURI-SFHVURJKSA-N
MW375.26 g/mol
LogP4.62
Rot. Bonds5

About ethyl 2-[2-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetate

ethyl 2-[2-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetate (PubChem CID 170559394) has the molecular formula C19H19BrO3 and a molecular weight of 375.26 g/mol. Its IUPAC name is ethyl 2-[2-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetate
PubChem CID170559394
Molecular FormulaC19H19BrO3
Molecular Weight375.26 g/mol
Exact Mass374.05
IUPAC Nameethyl 2-[2-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1O[C@H]1CCc2ccc(Br)cc21
InChIInChI=1S/C19H19BrO3/c1-2-22-19(21)11-14-5-3-4-6-17(14)23-18-10-8-13-7-9-15(20)12-16(13)18/h3-7,9,12,18H,2,8,10-11H2,1H3/t18-/m0/s1
InChIKeyIRAUAVCWHQOURI-SFHVURJKSA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[2-(6-bromospiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl)oxyphenyl]acetate
CID 170558940
(1R)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid
CID 175498483
methyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 170558994
ethyl 2-[2-[(6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]acetate
CID 170559577
ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]acetate
CID 170558899
2-[2-[[(1S)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid
CID 170559745
2-[2-[(1S)-6-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid
CID 175498325
ethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate
CID 23136317
ethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methoxyphenyl]acetate
CID 175498272
ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-methoxyphenyl]acetate
CID 175498418
2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid
CID 170559095
ethyl 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-6-methylphenyl]acetate
CID 175498445

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetate (CID 170559394) is ethyl 2-[2-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetate is CCOC(=O)Cc1ccccc1O[C@H]1CCc2ccc(Br)cc21.
What is the InChIKey of ethyl 2-[2-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetate?
The InChIKey is IRAUAVCWHQOURI-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19BrO3/c1-2-22-19(21)11-14-5-3-4-6-17(14)23-18-10-8-13-7-9-15(20)12-16(13)18/h3-7,9,12,18H,2,8,10-11H2,1H3/t18-/m0/s1.
What are the key properties of ethyl 2-[2-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetate?
ethyl 2-[2-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetate has a molecular weight of 375.26 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetate is sourced from PubChem (CID 170559394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).