5-bromo-2-[2-(3-methylphenoxy)propanoyloxy]benzoic acid

C17H15BrO5 — CID 54854224

IUPAC5-bromo-2-[2-(3-methylphenoxy)propanoyloxy]benzoic acid
SMILESCc1cccc(OC(C)C(=O)Oc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C17H15BrO5/c1-10-4-3-5-13(8-10)22-11(2)17(21)23-15-7-6-12(18)9-14(15)16(19)20/h3-9,11H,1-2H3,(H,19,20)
InChIKeyKBVDLSFGPPNKLO-UHFFFAOYSA-N
MW379.21 g/mol
LogP3.83
Rot. Bonds5

About 5-bromo-2-[2-(3-methylphenoxy)propanoyloxy]benzoic acid

5-bromo-2-[2-(3-methylphenoxy)propanoyloxy]benzoic acid (PubChem CID 54854224) has the molecular formula C17H15BrO5 and a molecular weight of 379.21 g/mol. Its IUPAC name is 5-bromo-2-[2-(3-methylphenoxy)propanoyloxy]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(3-methylphenoxy)propanoyloxy]benzoic acid
PubChem CID54854224
Molecular FormulaC17H15BrO5
Molecular Weight379.21 g/mol
Exact Mass378.01
IUPAC Name5-bromo-2-[2-(3-methylphenoxy)propanoyloxy]benzoic acid
SMILESCc1cccc(OC(C)C(=O)Oc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C17H15BrO5/c1-10-4-3-5-13(8-10)22-11(2)17(21)23-15-7-6-12(18)9-14(15)16(19)20/h3-9,11H,1-2H3,(H,19,20)
InChIKeyKBVDLSFGPPNKLO-UHFFFAOYSA-N
XLogP3.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(3-methylphenoxy)benzoic acid
CID 43364853
methyl 5-bromo-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 8867148
(2,5-dimethylphenyl) (2R)-2-(2,4-dibromophenoxy)propanoate
CID 40736842
(4-acetamidophenyl) (2R)-2-(3-methylphenoxy)propanoate
CID 8915502
tert-butyl 2-(3-methylphenoxy)propanoate
CID 66337727
5-amino-2-(3-methylphenoxy)benzoic acid
CID 54887826
phenyl 5-bromo-2-propan-2-yloxybenzoate
CID 23013210
1-amino-3-(3-methylphenoxy)butan-2-one
CID 82401994
2-(3-methylphenoxy)propanehydrazide
CID 3021693
5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854349
5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid
CID 54855091
(2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate
CID 7920894

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(3-methylphenoxy)propanoyloxy]benzoic acid?
The IUPAC name of 5-bromo-2-[2-(3-methylphenoxy)propanoyloxy]benzoic acid (CID 54854224) is 5-bromo-2-[2-(3-methylphenoxy)propanoyloxy]benzoic acid.
What is the SMILES notation for 5-bromo-2-[2-(3-methylphenoxy)propanoyloxy]benzoic acid?
The canonical SMILES for 5-bromo-2-[2-(3-methylphenoxy)propanoyloxy]benzoic acid is Cc1cccc(OC(C)C(=O)Oc2ccc(Br)cc2C(=O)O)c1.
What is the InChIKey of 5-bromo-2-[2-(3-methylphenoxy)propanoyloxy]benzoic acid?
The InChIKey is KBVDLSFGPPNKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO5/c1-10-4-3-5-13(8-10)22-11(2)17(21)23-15-7-6-12(18)9-14(15)16(19)20/h3-9,11H,1-2H3,(H,19,20).
What are the key properties of 5-bromo-2-[2-(3-methylphenoxy)propanoyloxy]benzoic acid?
5-bromo-2-[2-(3-methylphenoxy)propanoyloxy]benzoic acid has a molecular weight of 379.21 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(3-methylphenoxy)propanoyloxy]benzoic acid is sourced from PubChem (CID 54854224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).