(2-bromo-4-methylphenyl) 2-(3,4-dimethoxyphenyl)acetate

C17H17BrO4 — CID 24677797

IUPAC(2-bromo-4-methylphenyl) 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(C)cc2Br)cc1OC
InChIInChI=1S/C17H17BrO4/c1-11-4-6-14(13(18)8-11)22-17(19)10-12-5-7-15(20-2)16(9-12)21-3/h4-9H,10H2,1-3H3
InChIKeyWGKUHYGTLLDVOY-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.92
Rot. Bonds5

About (2-bromo-4-methylphenyl) 2-(3,4-dimethoxyphenyl)acetate

(2-bromo-4-methylphenyl) 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 24677797) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 2-(3,4-dimethoxyphenyl)acetate
PubChem CID24677797
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Name(2-bromo-4-methylphenyl) 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(C)cc2Br)cc1OC
InChIInChI=1S/C17H17BrO4/c1-11-4-6-14(13(18)8-11)22-17(19)10-12-5-7-15(20-2)16(9-12)21-3/h4-9H,10H2,1-3H3
InChIKeyWGKUHYGTLLDVOY-UHFFFAOYSA-N
XLogP3.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.92
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-bromo-4-methylphenyl) 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of (2-bromo-4-methylphenyl) 2-(3,4-dimethoxyphenyl)acetate (CID 24677797) is (2-bromo-4-methylphenyl) 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for (2-bromo-4-methylphenyl) 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)Oc2ccc(C)cc2Br)cc1OC.
What is the InChIKey of (2-bromo-4-methylphenyl) 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is WGKUHYGTLLDVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-11-4-6-14(13(18)8-11)22-17(19)10-12-5-7-15(20-2)16(9-12)21-3/h4-9H,10H2,1-3H3.
What are the key properties of (2-bromo-4-methylphenyl) 2-(3,4-dimethoxyphenyl)acetate?
(2-bromo-4-methylphenyl) 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 365.22 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 24677797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).