methyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate

C17H17BrO4 — CID 70277013

IUPACmethyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate
SMILESCOC(=O)C(O)C(CO)(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrO4/c1-22-16(21)15(20)17(11-19,12-5-3-2-4-6-12)13-7-9-14(18)10-8-13/h2-10,15,19-20H,11H2,1H3
InChIKeyCTCHIEHGELUCIU-UHFFFAOYSA-N
MW365.22 g/mol
LogP2.26
Rot. Bonds5

About methyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate

methyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate (PubChem CID 70277013) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate
PubChem CID70277013
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Namemethyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate
SMILESCOC(=O)C(O)C(CO)(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrO4/c1-22-16(21)15(20)17(11-19,12-5-3-2-4-6-12)13-7-9-14(18)10-8-13/h2-10,15,19-20H,11H2,1H3
InChIKeyCTCHIEHGELUCIU-UHFFFAOYSA-N
XLogP2.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-bromophenoxy)-2-hydroxy-3-phenylbutanoate
CID 15292297
methyl 3-amino-2-hydroxy-3-phenylbutanoate
CID 74334118
methyl 2-(4-bromophenyl)-3-hydroxy-2-methylpropanoate
CID 15881479
methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394591
methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate
CID 72545735
methyl 3,3,3-triphenyl-2-sulfanylpropanoate
CID 54400813
methyl (2R)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]propanoate
CID 10595796
2-[2-(4-bromophenoxy)ethylamino]-2-phenylpropan-1-ol
CID 115619649
methyl (2S)-2-hydroxy-3-trityloxypropanoate
CID 11760225
methyl 2-hydroxy-3-phenoxy-3-phenylbutanoate
CID 15766824
ethyl 2-[(1-hydroxy-2-phenylpropan-2-yl)amino]propanoate
CID 105057990
3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid
CID 163212872

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate (CID 70277013) is methyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate is COC(=O)C(O)C(CO)(c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate?
The InChIKey is CTCHIEHGELUCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-22-16(21)15(20)17(11-19,12-5-3-2-4-6-12)13-7-9-14(18)10-8-13/h2-10,15,19-20H,11H2,1H3.
What are the key properties of methyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate?
methyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate has a molecular weight of 365.22 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate is sourced from PubChem (CID 70277013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).