methyl 3-bromo-2-hydroxy-3-phenyl-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]propanoate

C20H18BrNO4 — CID 138983945

IUPACmethyl 3-bromo-2-hydroxy-3-phenyl-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]propanoate
SMILESCOC(=O)C(O)(Cc1cnc(-c2ccccc2)o1)C(Br)c1ccccc1
InChIInChI=1S/C20H18BrNO4/c1-25-19(23)20(24,17(21)14-8-4-2-5-9-14)12-16-13-22-18(26-16)15-10-6-3-7-11-15/h2-11,13,17,24H,12H2,1H3
InChIKeyCSAILIMRBKEZOJ-UHFFFAOYSA-N
MW416.27 g/mol
LogP3.92
Rot. Bonds6

About methyl 3-bromo-2-hydroxy-3-phenyl-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]propanoate

methyl 3-bromo-2-hydroxy-3-phenyl-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]propanoate (PubChem CID 138983945) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is methyl 3-bromo-2-hydroxy-3-phenyl-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]propanoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-hydroxy-3-phenyl-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]propanoate
PubChem CID138983945
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC Namemethyl 3-bromo-2-hydroxy-3-phenyl-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]propanoate
SMILESCOC(=O)C(O)(Cc1cnc(-c2ccccc2)o1)C(Br)c1ccccc1
InChIInChI=1S/C20H18BrNO4/c1-25-19(23)20(24,17(21)14-8-4-2-5-9-14)12-16-13-22-18(26-16)15-10-6-3-7-11-15/h2-11,13,17,24H,12H2,1H3
InChIKeyCSAILIMRBKEZOJ-UHFFFAOYSA-N
XLogP3.92
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate
CID 122373661
methyl (E,2R)-2-hydroxy-2-[[2-(3-methoxyphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate
CID 122373659
(2R)-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]-4-trimethylsilylbut-3-yne-1,2-diol
CID 122373666
2-[2-(4-methylphenyl)-1,3-oxazol-5-yl]acetic acid
CID 82471717
methyl 3-[5-(3-methoxy-3-oxopropyl)-1,3-oxazol-2-yl]benzoate
CID 21086154
5-[(4-methoxyphenyl)methyl]-2-phenyl-1,3-oxazole
CID 102463231
5-(dimethoxymethyl)-2-phenyl-1,3-oxazole
CID 177437797
5-(hydroperoxymethyl)-2-(3-phenylphenyl)-1,3-oxazole
CID 62707470
2-methyl-6-[3-[(2-phenyl-1,3-oxazol-5-yl)methoxy]propoxymethyl]benzoic acid
CID 20597862
ethane;2-ethyl-3-[2-methyl-4-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]pentanoic acid
CID 142210022
2-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]acetic acid
CID 6619507
5-[(2-methylphenyl)methyl]-2-phenyl-1,3-oxazole
CID 11414009

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-hydroxy-3-phenyl-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]propanoate?
The IUPAC name of methyl 3-bromo-2-hydroxy-3-phenyl-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]propanoate (CID 138983945) is methyl 3-bromo-2-hydroxy-3-phenyl-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]propanoate.
What is the SMILES notation for methyl 3-bromo-2-hydroxy-3-phenyl-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]propanoate?
The canonical SMILES for methyl 3-bromo-2-hydroxy-3-phenyl-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]propanoate is COC(=O)C(O)(Cc1cnc(-c2ccccc2)o1)C(Br)c1ccccc1.
What is the InChIKey of methyl 3-bromo-2-hydroxy-3-phenyl-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]propanoate?
The InChIKey is CSAILIMRBKEZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-25-19(23)20(24,17(21)14-8-4-2-5-9-14)12-16-13-22-18(26-16)15-10-6-3-7-11-15/h2-11,13,17,24H,12H2,1H3.
What are the key properties of methyl 3-bromo-2-hydroxy-3-phenyl-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]propanoate?
methyl 3-bromo-2-hydroxy-3-phenyl-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]propanoate has a molecular weight of 416.27 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-hydroxy-3-phenyl-2-[(2-phenyl-1,3-oxazol-5-yl)methyl]propanoate is sourced from PubChem (CID 138983945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).