methyl 2-(5-bromo-2H-chromen-2-yl)-2-hydroxy-2-phenylacetate

C18H15BrO4 — CID 165388767

IUPACmethyl 2-(5-bromo-2H-chromen-2-yl)-2-hydroxy-2-phenylacetate
SMILESCOC(=O)C(O)(c1ccccc1)C1C=Cc2c(Br)cccc2O1
InChIInChI=1S/C18H15BrO4/c1-22-17(20)18(21,12-6-3-2-4-7-12)16-11-10-13-14(19)8-5-9-15(13)23-16/h2-11,16,21H,1H3
InChIKeyRDXRJRJMRCJYLU-UHFFFAOYSA-N
MW375.22 g/mol
LogP3.28
Rot. Bonds3

About methyl 2-(5-bromo-2H-chromen-2-yl)-2-hydroxy-2-phenylacetate

methyl 2-(5-bromo-2H-chromen-2-yl)-2-hydroxy-2-phenylacetate (PubChem CID 165388767) has the molecular formula C18H15BrO4 and a molecular weight of 375.22 g/mol. Its IUPAC name is methyl 2-(5-bromo-2H-chromen-2-yl)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2H-chromen-2-yl)-2-hydroxy-2-phenylacetate
PubChem CID165388767
Molecular FormulaC18H15BrO4
Molecular Weight375.22 g/mol
Exact Mass374.02
IUPAC Namemethyl 2-(5-bromo-2H-chromen-2-yl)-2-hydroxy-2-phenylacetate
SMILESCOC(=O)C(O)(c1ccccc1)C1C=Cc2c(Br)cccc2O1
InChIInChI=1S/C18H15BrO4/c1-22-17(20)18(21,12-6-3-2-4-7-12)16-11-10-13-14(19)8-5-9-15(13)23-16/h2-11,16,21H,1H3
InChIKeyRDXRJRJMRCJYLU-UHFFFAOYSA-N
XLogP3.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate
CID 172722208
methyl 2-cyclopropyl-2-hydroxy-2-phenylacetate
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methyl 2-(3-bromophenyl)-2-(8-chloro-2H-chromen-2-yl)-2-hydroxyacetate
CID 172698425
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohex-3-en-1-yl]-2-phenylacetate
CID 11054395
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
CID 99866628
methyl 2-hydroxy-2-phenyl-2-[(2R)-piperidin-2-yl]acetate
CID 138501092
methyl (2S)-2-hydroxy-2-[(3R)-1-methyl-2-oxo-3H-indol-3-yl]-2-phenylacetate
CID 98455215
methyl 2-(2-bromophenyl)-2-(3-fluorophenyl)-2-hydroxyacetate
CID 171477875
methyl (2R)-2-hydroxy-2-[(3R)-1-methyl-2-oxo-3H-indol-3-yl]-2-phenylacetate
CID 98455213

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2H-chromen-2-yl)-2-hydroxy-2-phenylacetate?
The IUPAC name of methyl 2-(5-bromo-2H-chromen-2-yl)-2-hydroxy-2-phenylacetate (CID 165388767) is methyl 2-(5-bromo-2H-chromen-2-yl)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for methyl 2-(5-bromo-2H-chromen-2-yl)-2-hydroxy-2-phenylacetate?
The canonical SMILES for methyl 2-(5-bromo-2H-chromen-2-yl)-2-hydroxy-2-phenylacetate is COC(=O)C(O)(c1ccccc1)C1C=Cc2c(Br)cccc2O1.
What is the InChIKey of methyl 2-(5-bromo-2H-chromen-2-yl)-2-hydroxy-2-phenylacetate?
The InChIKey is RDXRJRJMRCJYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO4/c1-22-17(20)18(21,12-6-3-2-4-7-12)16-11-10-13-14(19)8-5-9-15(13)23-16/h2-11,16,21H,1H3.
What are the key properties of methyl 2-(5-bromo-2H-chromen-2-yl)-2-hydroxy-2-phenylacetate?
methyl 2-(5-bromo-2H-chromen-2-yl)-2-hydroxy-2-phenylacetate has a molecular weight of 375.22 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2H-chromen-2-yl)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 165388767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).