2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate

C31H27Br2NO6 — CID 161338624

IUPAC2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc(Br)ccc1OCc1ccccc1.N#CC(O)c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C16H15BrO4.C15H12BrNO2/c1-20-16(19)15(18)13-9-12(17)7-8-14(13)21-10-11-5-3-2-4-6-11;16-12-6-7-15(13(8-12)14(18)9-17)19-10-11-4-2-1-3-5-11/h2-9,15,18H,10H2,1H3;1-8,14,18H,10H2
InChIKeyVMJJFZOVMCOBLG-UHFFFAOYSA-N
MW669.37 g/mol
LogP6.82
Rot. Bonds9

About 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate

2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate (PubChem CID 161338624) has the molecular formula C31H27Br2NO6 and a molecular weight of 669.37 g/mol. Its IUPAC name is 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Name2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate
PubChem CID161338624
Molecular FormulaC31H27Br2NO6
Molecular Weight669.37 g/mol
Exact Mass667.02
IUPAC Name2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc(Br)ccc1OCc1ccccc1.N#CC(O)c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C16H15BrO4.C15H12BrNO2/c1-20-16(19)15(18)13-9-12(17)7-8-14(13)21-10-11-5-3-2-4-6-11;16-12-6-7-15(13(8-12)14(18)9-17)19-10-11-4-2-1-3-5-11/h2-9,15,18H,10H2,1H3;1-8,14,18H,10H2
InChIKeyVMJJFZOVMCOBLG-UHFFFAOYSA-N
XLogP6.82
TPSA109.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.37
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol
CID 156555917
methyl (2S)-2-(2-bromo-6-methyl-3-phenylmethoxyphenyl)-2-hydroxyacetate
CID 131747944
methyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate
CID 67818088
methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate
CID 11990868
methyl 2-(2-phenylmethoxyphenyl)propanoate
CID 54327103
3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropan-1-amine
CID 141002996
3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal
CID 18357288
methyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate
CID 139364643
3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid
CID 20986266
2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate?
The IUPAC name of 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate (CID 161338624) is 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate.
What is the SMILES notation for 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate?
The canonical SMILES for 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate is COC(=O)C(O)c1cc(Br)ccc1OCc1ccccc1.N#CC(O)c1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate?
The InChIKey is VMJJFZOVMCOBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4.C15H12BrNO2/c1-20-16(19)15(18)13-9-12(17)7-8-14(13)21-10-11-5-3-2-4-6-11;16-12-6-7-15(13(8-12)14(18)9-17)19-10-11-4-2-1-3-5-11/h2-9,15,18H,10H2,1H3;1-8,14,18H,10H2.
What are the key properties of 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate?
2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate has a molecular weight of 669.37 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate is sourced from PubChem (CID 161338624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).