methyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate

C20H21BrO3 — CID 57135196

IUPACmethyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
SMILESCOC(=O)CC1CCCc2cc(OCc3ccc(Br)cc3)ccc21
InChIInChI=1S/C20H21BrO3/c1-23-20(22)12-16-4-2-3-15-11-18(9-10-19(15)16)24-13-14-5-7-17(21)8-6-14/h5-11,16H,2-4,12-13H2,1H3
InChIKeyAAOVXROVLDCRDE-UHFFFAOYSA-N
MW389.29 g/mol
LogP5.01
Rot. Bonds5

About methyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate

methyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate (PubChem CID 57135196) has the molecular formula C20H21BrO3 and a molecular weight of 389.29 g/mol. Its IUPAC name is methyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
PubChem CID57135196
Molecular FormulaC20H21BrO3
Molecular Weight389.29 g/mol
Exact Mass388.07
IUPAC Namemethyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
SMILESCOC(=O)CC1CCCc2cc(OCc3ccc(Br)cc3)ccc21
InChIInChI=1S/C20H21BrO3/c1-23-20(22)12-16-4-2-3-15-11-18(9-10-19(15)16)24-13-14-5-7-17(21)8-6-14/h5-11,16H,2-4,12-13H2,1H3
InChIKeyAAOVXROVLDCRDE-UHFFFAOYSA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.29
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 58990560
methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590848
methyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate
CID 159598168
1-[6-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-N,N-dimethylmethanamine
CID 170189620
2-[6-[(3-phenoxyphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 23111673
2-[(1R)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid;2-[(1S)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid;methyl 2-[(1R)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate;methyl 2-[(1S)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 160808415
2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-N'-pyrimidin-2-ylacetohydrazide
CID 86839663
3-[(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
CID 77104943
N-methoxy-2-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide
CID 97314076
ethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59300414
ethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 58755283
[(5R)-5-[(4-hydroxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] acetate
CID 125487195

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate?
The IUPAC name of methyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate (CID 57135196) is methyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate?
The canonical SMILES for methyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate is COC(=O)CC1CCCc2cc(OCc3ccc(Br)cc3)ccc21.
What is the InChIKey of methyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate?
The InChIKey is AAOVXROVLDCRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO3/c1-23-20(22)12-16-4-2-3-15-11-18(9-10-19(15)16)24-13-14-5-7-17(21)8-6-14/h5-11,16H,2-4,12-13H2,1H3.
What are the key properties of methyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate?
methyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate has a molecular weight of 389.29 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate is sourced from PubChem (CID 57135196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).