methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate

C24H24BrNO4 — CID 58237565

IUPACmethyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Oc2ccc(Br)cc2CN[C@H](CO)c2ccccc2)c1
InChIInChI=1S/C24H24BrNO4/c1-29-24(28)13-17-6-5-9-21(12-17)30-23-11-10-20(25)14-19(23)15-26-22(16-27)18-7-3-2-4-8-18/h2-12,14,22,26-27H,13,15-16H2,1H3/t22-/m1/s1
InChIKeyRIIRTQWJPWXTER-JOCHJYFZSA-N
MW470.36 g/mol
LogP4.78
Rot. Bonds9

About methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate

methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate (PubChem CID 58237565) has the molecular formula C24H24BrNO4 and a molecular weight of 470.36 g/mol. Its IUPAC name is methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate
PubChem CID58237565
Molecular FormulaC24H24BrNO4
Molecular Weight470.36 g/mol
Exact Mass469.09
IUPAC Namemethyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Oc2ccc(Br)cc2CN[C@H](CO)c2ccccc2)c1
InChIInChI=1S/C24H24BrNO4/c1-29-24(28)13-17-6-5-9-21(12-17)30-23-11-10-20(25)14-19(23)15-26-22(16-27)18-7-3-2-4-8-18/h2-12,14,22,26-27H,13,15-16H2,1H3/t22-/m1/s1
InChIKeyRIIRTQWJPWXTER-JOCHJYFZSA-N
XLogP4.78
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate
CID 58237634
(2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 103922975
(2R)-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-phenylethanol
CID 103766342
2-[(3-ethoxyphenyl)methylamino]-2-phenylethanol
CID 63182690
methyl 2-[5-bromo-2-[3-(2-ethoxy-2-oxoethyl)phenoxy]phenyl]-2-methylsulfanylacetate
CID 67347603
methyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate
CID 103922980
(2R)-2-[(4-bromo-2-chlorophenyl)methylamino]-2-phenylethanol
CID 103766322
2-[(3-bromo-4-methoxyphenyl)methylamino]-2-phenylethanol
CID 63182463
2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 67105386
2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 114381299
(2R)-2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 107862644
methyl 2-[3-[4-bromo-2-[[(4R,5S)-5-(4-chlorophenyl)-4-ethenyl-2-oxo-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate
CID 143849693

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate (CID 58237565) is methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate is COC(=O)Cc1cccc(Oc2ccc(Br)cc2CN[C@H](CO)c2ccccc2)c1.
What is the InChIKey of methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate?
The InChIKey is RIIRTQWJPWXTER-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24BrNO4/c1-29-24(28)13-17-6-5-9-21(12-17)30-23-11-10-20(25)14-19(23)15-26-22(16-27)18-7-3-2-4-8-18/h2-12,14,22,26-27H,13,15-16H2,1H3/t22-/m1/s1.
What are the key properties of methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate?
methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate has a molecular weight of 470.36 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate is sourced from PubChem (CID 58237565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).