magnesium;benzene;methyl 3-formylbenzoate;methyl 3-[hydroxy(phenyl)methyl]benzoate;bromide

C30H27BrMgO6 — CID 159418506

IUPACmagnesium;benzene;methyl 3-formylbenzoate;methyl 3-[hydroxy(phenyl)methyl]benzoate;bromide
SMILESCOC(=O)c1cccc(C(O)c2ccccc2)c1.COC(=O)c1cccc(C=O)c1.[Br-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C15H14O3.C9H8O3.C6H5.BrH.Mg/c1-18-15(17)13-9-5-8-12(10-13)14(16)11-6-3-2-4-7-11;1-12-9(11)8-4-2-3-7(5-8)6-10;1-2-4-6-5-3-1;;/h2-10,14,16H,1H3;2-6H,1H3;1-5H;1H;/q;;-1;;+2/p-1
InChIKeyUKQOBTKJWRANGY-UHFFFAOYSA-M
MW587.75 g/mol
LogP1.95
Rot. Bonds5

About magnesium;benzene;methyl 3-formylbenzoate;methyl 3-[hydroxy(phenyl)methyl]benzoate;bromide

magnesium;benzene;methyl 3-formylbenzoate;methyl 3-[hydroxy(phenyl)methyl]benzoate;bromide (PubChem CID 159418506) has the molecular formula C30H27BrMgO6 and a molecular weight of 587.75 g/mol. Its IUPAC name is magnesium;benzene;methyl 3-formylbenzoate;methyl 3-[hydroxy(phenyl)methyl]benzoate;bromide.

Molecular Properties

Compound Namemagnesium;benzene;methyl 3-formylbenzoate;methyl 3-[hydroxy(phenyl)methyl]benzoate;bromide
PubChem CID159418506
Molecular FormulaC30H27BrMgO6
Molecular Weight587.75 g/mol
Exact Mass586.08
IUPAC Namemagnesium;benzene;methyl 3-formylbenzoate;methyl 3-[hydroxy(phenyl)methyl]benzoate;bromide
SMILESCOC(=O)c1cccc(C(O)c2ccccc2)c1.COC(=O)c1cccc(C=O)c1.[Br-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C15H14O3.C9H8O3.C6H5.BrH.Mg/c1-18-15(17)13-9-5-8-12(10-13)14(16)11-6-3-2-4-7-11;1-12-9(11)8-4-2-3-7(5-8)6-10;1-2-4-6-5-3-1;;/h2-10,14,16H,1H3;2-6H,1H3;1-5H;1H;/q;;-1;;+2/p-1
InChIKeyUKQOBTKJWRANGY-UHFFFAOYSA-M
XLogP1.95
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.75
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate
CID 161282560
methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate)
CID 158368038
lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide
CID 158449312
3-[(3-benzoylphenyl)-hydroxymethyl]benzaldehyde
CID 101432485
2-hydroxy-2-(3-methoxycarbonylphenyl)acetic acid
CID 91294705
1-[3-[hydroxy(phenyl)methyl]phenyl]ethanone
CID 58616042
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
CID 175788810
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 3-(2-methoxyethenyl)benzoate
CID 67019210
methyl 3-(dibromomethyl)benzoate
CID 11174289
2-bromoacetonitrile;methyl 3-[hydroxy(phenyl)methyl]benzoate;methyl 3-[isocyanomethoxy(phenyl)methyl]benzoate
CID 157476966
methyl 3-(1-hydroxy-3-phenylpropyl)benzoate
CID 54312019

Frequently Asked Questions

What is the IUPAC name of magnesium;benzene;methyl 3-formylbenzoate;methyl 3-[hydroxy(phenyl)methyl]benzoate;bromide?
The IUPAC name of magnesium;benzene;methyl 3-formylbenzoate;methyl 3-[hydroxy(phenyl)methyl]benzoate;bromide (CID 159418506) is magnesium;benzene;methyl 3-formylbenzoate;methyl 3-[hydroxy(phenyl)methyl]benzoate;bromide.
What is the SMILES notation for magnesium;benzene;methyl 3-formylbenzoate;methyl 3-[hydroxy(phenyl)methyl]benzoate;bromide?
The canonical SMILES for magnesium;benzene;methyl 3-formylbenzoate;methyl 3-[hydroxy(phenyl)methyl]benzoate;bromide is COC(=O)c1cccc(C(O)c2ccccc2)c1.COC(=O)c1cccc(C=O)c1.[Br-].[Mg+2].[c-]1ccccc1.
What is the InChIKey of magnesium;benzene;methyl 3-formylbenzoate;methyl 3-[hydroxy(phenyl)methyl]benzoate;bromide?
The InChIKey is UKQOBTKJWRANGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14O3.C9H8O3.C6H5.BrH.Mg/c1-18-15(17)13-9-5-8-12(10-13)14(16)11-6-3-2-4-7-11;1-12-9(11)8-4-2-3-7(5-8)6-10;1-2-4-6-5-3-1;;/h2-10,14,16H,1H3;2-6H,1H3;1-5H;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;benzene;methyl 3-formylbenzoate;methyl 3-[hydroxy(phenyl)methyl]benzoate;bromide?
magnesium;benzene;methyl 3-formylbenzoate;methyl 3-[hydroxy(phenyl)methyl]benzoate;bromide has a molecular weight of 587.75 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;benzene;methyl 3-formylbenzoate;methyl 3-[hydroxy(phenyl)methyl]benzoate;bromide is sourced from PubChem (CID 159418506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).