methyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate

C18H19BrO3 — CID 160521165

IUPACmethyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate
SMILESCOC(=O)c1ccc(CCC(CO)c2ccccc2)c(Br)c1
InChIInChI=1S/C18H19BrO3/c1-22-18(21)15-9-7-14(17(19)11-15)8-10-16(12-20)13-5-3-2-4-6-13/h2-7,9,11,16,20H,8,10,12H2,1H3
InChIKeyMLEPJLYKYRHRMZ-UHFFFAOYSA-N
MW363.25 g/mol
LogP3.94
Rot. Bonds6

About methyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate

methyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate (PubChem CID 160521165) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is methyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate
PubChem CID160521165
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Namemethyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate
SMILESCOC(=O)c1ccc(CCC(CO)c2ccccc2)c(Br)c1
InChIInChI=1S/C18H19BrO3/c1-22-18(21)15-9-7-14(17(19)11-15)8-10-16(12-20)13-5-3-2-4-6-13/h2-7,9,11,16,20H,8,10,12H2,1H3
InChIKeyMLEPJLYKYRHRMZ-UHFFFAOYSA-N
XLogP3.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane
CID 158197872
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-(4-hydroxy-3-phenylbutyl)-5-[methyl(methylsulfonyl)amino]benzoate
CID 69173374
methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate
CID 102766713
methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate
CID 166798397
methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane
CID 159401826
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410
methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate
CID 102766492

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate?
The IUPAC name of methyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate (CID 160521165) is methyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate is COC(=O)c1ccc(CCC(CO)c2ccccc2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate?
The InChIKey is MLEPJLYKYRHRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-22-18(21)15-9-7-14(17(19)11-15)8-10-16(12-20)13-5-3-2-4-6-13/h2-7,9,11,16,20H,8,10,12H2,1H3.
What are the key properties of methyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate?
methyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate has a molecular weight of 363.25 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate is sourced from PubChem (CID 160521165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).