methyl 2-[4-bromo-2-(3,4-dihydro-2H-chromen-6-yl)-3-hydroxy-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate

C24H26BrF3O5 — CID 144768661

IUPACmethyl 2-[4-bromo-2-(3,4-dihydro-2H-chromen-6-yl)-3-hydroxy-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)C(COC(C)(C)C)c1c(C(F)(F)F)cc(Br)c(O)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C24H26BrF3O5/c1-23(2,3)33-12-15(22(30)31-4)20-16(24(26,27)28)11-17(25)21(29)19(20)14-7-8-18-13(10-14)6-5-9-32-18/h7-8,10-11,15,29H,5-6,9,12H2,1-4H3
InChIKeyBXADKPGAECFACU-UHFFFAOYSA-N
MW531.37 g/mol
LogP6.24
Rot. Bonds5

About methyl 2-[4-bromo-2-(3,4-dihydro-2H-chromen-6-yl)-3-hydroxy-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate

methyl 2-[4-bromo-2-(3,4-dihydro-2H-chromen-6-yl)-3-hydroxy-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 144768661) has the molecular formula C24H26BrF3O5 and a molecular weight of 531.37 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-(3,4-dihydro-2H-chromen-6-yl)-3-hydroxy-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-(3,4-dihydro-2H-chromen-6-yl)-3-hydroxy-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID144768661
Molecular FormulaC24H26BrF3O5
Molecular Weight531.37 g/mol
Exact Mass530.09
IUPAC Namemethyl 2-[4-bromo-2-(3,4-dihydro-2H-chromen-6-yl)-3-hydroxy-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)C(COC(C)(C)C)c1c(C(F)(F)F)cc(Br)c(O)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C24H26BrF3O5/c1-23(2,3)33-12-15(22(30)31-4)20-16(24(26,27)28)11-17(25)21(29)19(20)14-7-8-18-13(10-14)6-5-9-32-18/h7-8,10-11,15,29H,5-6,9,12H2,1-4H3
InChIKeyBXADKPGAECFACU-UHFFFAOYSA-N
XLogP6.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.37
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 144603737
methyl 2-[3-methoxy-2-(1,3,4,5-tetrahydro-2-benzoxepin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-oxazaborolidin-2-yl)-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 162612912
methyl 2-[3-(4-aminopyrazol-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 144603727
ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 70874636
methyl (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 59578462
2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71597933
methyl 2-[6-(3,4-dihydro-2H-chromen-6-yl)-1,7-dimethyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 134526417
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-formyloxyphenyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118403926
2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126602028
amino 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(1-ethyl-2-oxo-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129259813
methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238814
methyl 2-[6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-1,2,3,4-tetrahydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90377338

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-(3,4-dihydro-2H-chromen-6-yl)-3-hydroxy-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of methyl 2-[4-bromo-2-(3,4-dihydro-2H-chromen-6-yl)-3-hydroxy-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 144768661) is methyl 2-[4-bromo-2-(3,4-dihydro-2H-chromen-6-yl)-3-hydroxy-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for methyl 2-[4-bromo-2-(3,4-dihydro-2H-chromen-6-yl)-3-hydroxy-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for methyl 2-[4-bromo-2-(3,4-dihydro-2H-chromen-6-yl)-3-hydroxy-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate is COC(=O)C(COC(C)(C)C)c1c(C(F)(F)F)cc(Br)c(O)c1-c1ccc2c(c1)CCCO2.
What is the InChIKey of methyl 2-[4-bromo-2-(3,4-dihydro-2H-chromen-6-yl)-3-hydroxy-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is BXADKPGAECFACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrF3O5/c1-23(2,3)33-12-15(22(30)31-4)20-16(24(26,27)28)11-17(25)21(29)19(20)14-7-8-18-13(10-14)6-5-9-32-18/h7-8,10-11,15,29H,5-6,9,12H2,1-4H3.
What are the key properties of methyl 2-[4-bromo-2-(3,4-dihydro-2H-chromen-6-yl)-3-hydroxy-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate?
methyl 2-[4-bromo-2-(3,4-dihydro-2H-chromen-6-yl)-3-hydroxy-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 531.37 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-2-(3,4-dihydro-2H-chromen-6-yl)-3-hydroxy-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 144768661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).