1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate

C20H24Br2O10 — CID 101230772

IUPAC1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate
SMILESCCOC(=O)C(Br)C(=O)OCc1cc(OC)c(COC(=O)C(Br)C(=O)OCC)cc1OC
InChIInChI=1S/C20H24Br2O10/c1-5-29-17(23)15(21)19(25)31-9-11-7-14(28-4)12(8-13(11)27-3)10-32-20(26)16(22)18(24)30-6-2/h7-8,15-16H,5-6,9-10H2,1-4H3
InChIKeyPWZHTRTXPXVYFB-UHFFFAOYSA-N
MW584.21 g/mol
LogP2.44
Rot. Bonds12

About 1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate

1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate (PubChem CID 101230772) has the molecular formula C20H24Br2O10 and a molecular weight of 584.21 g/mol. Its IUPAC name is 1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate.

Molecular Properties

Compound Name1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate
PubChem CID101230772
Molecular FormulaC20H24Br2O10
Molecular Weight584.21 g/mol
Exact Mass581.97
IUPAC Name1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate
SMILESCCOC(=O)C(Br)C(=O)OCc1cc(OC)c(COC(=O)C(Br)C(=O)OCC)cc1OC
InChIInChI=1S/C20H24Br2O10/c1-5-29-17(23)15(21)19(25)31-9-11-7-14(28-4)12(8-13(11)27-3)10-32-20(26)16(22)18(24)30-6-2/h7-8,15-16H,5-6,9-10H2,1-4H3
InChIKeyPWZHTRTXPXVYFB-UHFFFAOYSA-N
XLogP2.44
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.21
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate
CID 11201129
ethyl 2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]-2-hydroxyacetate
CID 117457710
4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid
CID 14545006
ethyl 2-[[4-(2-ethoxycarbonylhept-6-enyl)-2,5-dimethoxyphenyl]methyl]hept-6-enoate
CID 70677276
ethyl 3-(2,4,5-trimethoxyphenyl)propanoate
CID 66702332
ethyl 2-amino-3-(2-hydroxy-3-methoxy-5-methylphenyl)propanoate
CID 170885808
2-[2,5-dimethoxy-4-(methoxymethyl)phenyl]acetic acid
CID 117353062
diethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate
CID 25138585
[2-methoxy-5-(methoxycarbonyloxymethyl)phenyl]methyl methyl carbonate
CID 58444255
ethyl 2-bromo-2-(2-methoxyphenoxy)acetate
CID 22282008
ethyl 2-(4-hydroxy-2-methoxyphenyl)acetate
CID 105463832
ethyl 2-[5-fluoro-4-methoxy-2-(methoxymethyl)phenyl]-2-hydroxyacetate
CID 117433339

Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate?
The IUPAC name of 1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate (CID 101230772) is 1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate.
What is the SMILES notation for 1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate?
The canonical SMILES for 1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate is CCOC(=O)C(Br)C(=O)OCc1cc(OC)c(COC(=O)C(Br)C(=O)OCC)cc1OC.
What is the InChIKey of 1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate?
The InChIKey is PWZHTRTXPXVYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Br2O10/c1-5-29-17(23)15(21)19(25)31-9-11-7-14(28-4)12(8-13(11)27-3)10-32-20(26)16(22)18(24)30-6-2/h7-8,15-16H,5-6,9-10H2,1-4H3.
What are the key properties of 1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate?
1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate has a molecular weight of 584.21 g/mol, XLogP of 2.44, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate is sourced from PubChem (CID 101230772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).