phenyl 3-(2-bromo-4,5-dimethoxyphenyl)propanoate

C17H17BrO4 — CID 1406363

IUPACphenyl 3-(2-bromo-4,5-dimethoxyphenyl)propanoate
SMILESCOc1cc(Br)c(CCC(=O)Oc2ccccc2)cc1OC
InChIInChI=1S/C17H17BrO4/c1-20-15-10-12(14(18)11-16(15)21-2)8-9-17(19)22-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3
InChIKeyJFAAYLXFGPTFOI-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.00
Rot. Bonds6

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

phenyl 3-(2-bromo-4,5-dimethoxyphenyl)propanoate (PubChem CID 1406363) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is phenyl 3-(2-bromo-4,5-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namephenyl 3-(2-bromo-4,5-dimethoxyphenyl)propanoate
PubChem CID1406363
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Namephenyl 3-(2-bromo-4,5-dimethoxyphenyl)propanoate
SMILESCOc1cc(Br)c(CCC(=O)Oc2ccccc2)cc1OC
InChIInChI=1S/C17H17BrO4/c1-20-15-10-12(14(18)11-16(15)21-2)8-9-17(19)22-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3
InChIKeyJFAAYLXFGPTFOI-UHFFFAOYSA-N
XLogP4.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 1406365
(2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 1406368
1-bromo-2-ethyl-5-methoxy-4-phenoxybenzene
CID 168868572
3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-ethylphenyl)propanamide
CID 1406221
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methoxyphenyl)propanamide
CID 1406231
3-(2-bromo-4,5-dimethoxyphenyl)-N-naphthalen-1-ylpropanamide
CID 1406311
3-(2-bromo-4,5-dimethoxyphenyl)-N-(2,4-dimethoxyphenyl)propanamide
CID 1406234
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methylphenyl)propanamide
CID 1406214
CID 70464798
CID 70464798
(2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate
CID 19220763
methyl 3-(2-hydroxy-4,5-dimethoxyphenyl)propanoate
CID 12862928
3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-butoxyphenyl)propanamide
CID 2071400

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(2-bromo-4,5-dimethoxyphenyl)propanoate?
The IUPAC name of phenyl 3-(2-bromo-4,5-dimethoxyphenyl)propanoate (CID 1406363) is phenyl 3-(2-bromo-4,5-dimethoxyphenyl)propanoate.
What is the SMILES notation for phenyl 3-(2-bromo-4,5-dimethoxyphenyl)propanoate?
The canonical SMILES for phenyl 3-(2-bromo-4,5-dimethoxyphenyl)propanoate is COc1cc(Br)c(CCC(=O)Oc2ccccc2)cc1OC.
What is the InChIKey of phenyl 3-(2-bromo-4,5-dimethoxyphenyl)propanoate?
The InChIKey is JFAAYLXFGPTFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-20-15-10-12(14(18)11-16(15)21-2)8-9-17(19)22-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of phenyl 3-(2-bromo-4,5-dimethoxyphenyl)propanoate?
phenyl 3-(2-bromo-4,5-dimethoxyphenyl)propanoate has a molecular weight of 365.22 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(2-bromo-4,5-dimethoxyphenyl)propanoate is sourced from PubChem (CID 1406363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).