dimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate

C15H19BrO5 — CID 58783424

IUPACdimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate
SMILESCOC(=O)C(CCc1cc(C)c(OC)cc1Br)C(=O)OC
InChIInChI=1S/C15H19BrO5/c1-9-7-10(12(16)8-13(9)19-2)5-6-11(14(17)20-3)15(18)21-4/h7-8,11H,5-6H2,1-4H3
InChIKeyRECSVHPNXALKQX-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.66
Rot. Bonds6

About dimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate

dimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate (PubChem CID 58783424) has the molecular formula C15H19BrO5 and a molecular weight of 359.22 g/mol. Its IUPAC name is dimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate
PubChem CID58783424
Molecular FormulaC15H19BrO5
Molecular Weight359.22 g/mol
Exact Mass358.04
IUPAC Namedimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate
SMILESCOC(=O)C(CCc1cc(C)c(OC)cc1Br)C(=O)OC
InChIInChI=1S/C15H19BrO5/c1-9-7-10(12(16)8-13(9)19-2)5-6-11(14(17)20-3)15(18)21-4/h7-8,11H,5-6H2,1-4H3
InChIKeyRECSVHPNXALKQX-UHFFFAOYSA-N
XLogP2.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-4-(2,5-dimethoxy-4-methylphenyl)butanoate
CID 116851493
3-(2-bromo-5-methoxy-4-methylphenyl)propanal
CID 117395582
methyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate
CID 67265374
methyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate
CID 116851497
fluoro 3-(2-bromo-5-methoxy-4-methylphenyl)-2-cyanopropanoate
CID 144790509
5-(2-bromo-4,5-dimethoxyphenyl)-3-methylpentan-1-amine
CID 65301088
dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate
CID 18626507
1-(2-bromo-4-methoxy-5-methylphenyl)ethanone
CID 134818651
diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate
CID 57317036
4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol
CID 83921957
3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile
CID 68530926
methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865302

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate (CID 58783424) is dimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate is COC(=O)C(CCc1cc(C)c(OC)cc1Br)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate?
The InChIKey is RECSVHPNXALKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO5/c1-9-7-10(12(16)8-13(9)19-2)5-6-11(14(17)20-3)15(18)21-4/h7-8,11H,5-6H2,1-4H3.
What are the key properties of dimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate?
dimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate has a molecular weight of 359.22 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate is sourced from PubChem (CID 58783424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).