(2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate

C19H21BrO4 — CID 1406368

IUPAC(2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate
SMILESCOc1cc(Br)c(CCC(=O)Oc2c(C)cccc2C)cc1OC
InChIInChI=1S/C19H21BrO4/c1-12-6-5-7-13(2)19(12)24-18(21)9-8-14-10-16(22-3)17(23-4)11-15(14)20/h5-7,10-11H,8-9H2,1-4H3
InChIKeyAVYYXULFVFBKQC-UHFFFAOYSA-N
MW393.28 g/mol
LogP4.62
Rot. Bonds6

About (2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate

(2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate (PubChem CID 1406368) has the molecular formula C19H21BrO4 and a molecular weight of 393.28 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate
PubChem CID1406368
Molecular FormulaC19H21BrO4
Molecular Weight393.28 g/mol
Exact Mass392.06
IUPAC Name(2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate
SMILESCOc1cc(Br)c(CCC(=O)Oc2c(C)cccc2C)cc1OC
InChIInChI=1S/C19H21BrO4/c1-12-6-5-7-13(2)19(12)24-18(21)9-8-14-10-16(22-3)17(23-4)11-15(14)20/h5-7,10-11H,8-9H2,1-4H3
InChIKeyAVYYXULFVFBKQC-UHFFFAOYSA-N
XLogP4.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate?
The IUPAC name of (2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate (CID 1406368) is (2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate.
What is the SMILES notation for (2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate?
The canonical SMILES for (2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate is COc1cc(Br)c(CCC(=O)Oc2c(C)cccc2C)cc1OC.
What is the InChIKey of (2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate?
The InChIKey is AVYYXULFVFBKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO4/c1-12-6-5-7-13(2)19(12)24-18(21)9-8-14-10-16(22-3)17(23-4)11-15(14)20/h5-7,10-11H,8-9H2,1-4H3.
What are the key properties of (2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate?
(2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate has a molecular weight of 393.28 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate is sourced from PubChem (CID 1406368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).