(4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate

C17H17BrO4 — CID 7663223

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate
SMILESCOc1cc(C)c(COC(=O)c2cccc(Br)c2)cc1OC
InChIInChI=1S/C17H17BrO4/c1-11-7-15(20-2)16(21-3)9-13(11)10-22-17(19)12-5-4-6-14(18)8-12/h4-9H,10H2,1-3H3
InChIKeyOQNZXWUFJHNNEK-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.13
Rot. Bonds5

About (4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate

(4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate (PubChem CID 7663223) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate
PubChem CID7663223
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate
SMILESCOc1cc(C)c(COC(=O)c2cccc(Br)c2)cc1OC
InChIInChI=1S/C17H17BrO4/c1-11-7-15(20-2)16(21-3)9-13(11)10-22-17(19)12-5-4-6-14(18)8-12/h4-9H,10H2,1-3H3
InChIKeyOQNZXWUFJHNNEK-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4,5-dimethoxy-2-methylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753719
(4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7785891
(4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate
CID 8821021
(4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389518
(4,5-dimethoxy-2-methylphenyl)methyl 2-(4-methylbenzoyl)benzoate
CID 7718092
(4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate
CID 8803838
bis[(3,5-dibromo-2-hydroxyphenyl)methyl] benzene-1,3-dicarboxylate
CID 176845683
5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
(2,6-dimethoxyphenyl) 3-bromobenzoate
CID 2552301
(2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate
CID 9414456
(2,5-dimethoxyphenyl)methyl 3-methoxybenzoate
CID 18155855
2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate
CID 659599

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate (CID 7663223) is (4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate is COc1cc(C)c(COC(=O)c2cccc(Br)c2)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate?
The InChIKey is OQNZXWUFJHNNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-11-7-15(20-2)16(21-3)9-13(11)10-22-17(19)12-5-4-6-14(18)8-12/h4-9H,10H2,1-3H3.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate?
(4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate has a molecular weight of 365.22 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate is sourced from PubChem (CID 7663223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).