phenyl 4-bromo-2-hydroxy-6-methylbenzoate

C14H11BrO3 — CID 58493250

IUPACphenyl 4-bromo-2-hydroxy-6-methylbenzoate
SMILESCc1cc(Br)cc(O)c1C(=O)Oc1ccccc1
InChIInChI=1S/C14H11BrO3/c1-9-7-10(15)8-12(16)13(9)14(17)18-11-5-3-2-4-6-11/h2-8,16H,1H3
InChIKeyVYSLOLLGGDRCGK-UHFFFAOYSA-N
MW307.14 g/mol
LogP3.68
Rot. Bonds2

About phenyl 4-bromo-2-hydroxy-6-methylbenzoate

phenyl 4-bromo-2-hydroxy-6-methylbenzoate (PubChem CID 58493250) has the molecular formula C14H11BrO3 and a molecular weight of 307.14 g/mol. Its IUPAC name is phenyl 4-bromo-2-hydroxy-6-methylbenzoate.

Molecular Properties

Compound Namephenyl 4-bromo-2-hydroxy-6-methylbenzoate
PubChem CID58493250
Molecular FormulaC14H11BrO3
Molecular Weight307.14 g/mol
Exact Mass305.99
IUPAC Namephenyl 4-bromo-2-hydroxy-6-methylbenzoate
SMILESCc1cc(Br)cc(O)c1C(=O)Oc1ccccc1
InChIInChI=1S/C14H11BrO3/c1-9-7-10(15)8-12(16)13(9)14(17)18-11-5-3-2-4-6-11/h2-8,16H,1H3
InChIKeyVYSLOLLGGDRCGK-UHFFFAOYSA-N
XLogP3.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
(3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid
CID 133061802
phenyl 3-hydroxy-5-methylthiophene-2-carboxylate
CID 86164411
[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate
CID 10096758
CID 89008072
CID 89008072
bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 34063964
3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid
CID 162888567
2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid
CID 14408151
2-hydroxy-6-methyl-4-(1-phenoxyethoxy)benzoic acid
CID 70267324
phenyl 2,6-dihydroxynaphthalene-1-carboxylate
CID 167313842
1-(4-bromo-2,6-dimethylphenyl)-2-phenylmethoxyethanone
CID 146011151
(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
CID 10593660

Frequently Asked Questions

What is the IUPAC name of phenyl 4-bromo-2-hydroxy-6-methylbenzoate?
The IUPAC name of phenyl 4-bromo-2-hydroxy-6-methylbenzoate (CID 58493250) is phenyl 4-bromo-2-hydroxy-6-methylbenzoate.
What is the SMILES notation for phenyl 4-bromo-2-hydroxy-6-methylbenzoate?
The canonical SMILES for phenyl 4-bromo-2-hydroxy-6-methylbenzoate is Cc1cc(Br)cc(O)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4-bromo-2-hydroxy-6-methylbenzoate?
The InChIKey is VYSLOLLGGDRCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO3/c1-9-7-10(15)8-12(16)13(9)14(17)18-11-5-3-2-4-6-11/h2-8,16H,1H3.
What are the key properties of phenyl 4-bromo-2-hydroxy-6-methylbenzoate?
phenyl 4-bromo-2-hydroxy-6-methylbenzoate has a molecular weight of 307.14 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-bromo-2-hydroxy-6-methylbenzoate is sourced from PubChem (CID 58493250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).