1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate

C14H17BrO4 — CID 174418589

IUPAC1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C14H17BrO4/c1-3-12(13(16)18-4-2)14(17)19-9-10-5-7-11(15)8-6-10/h5-8,12H,3-4,9H2,1-2H3
InChIKeyWIEGXXZIRBFAIW-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.08
Rot. Bonds6

About 1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate

1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate (PubChem CID 174418589) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate
PubChem CID174418589
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C14H17BrO4/c1-3-12(13(16)18-4-2)14(17)19-9-10-5-7-11(15)8-6-10/h5-8,12H,3-4,9H2,1-2H3
InChIKeyWIEGXXZIRBFAIW-UHFFFAOYSA-N
XLogP3.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
(4-bromophenyl)methyl 2-aminopropanoate
CID 79016894
1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate
CID 174363846
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
(4-bromophenyl)methyl 3-amino-2-hydroxypropanoate
CID 82824333
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate
CID 15711983
(4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate
CID 82824972
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate?
The IUPAC name of 1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate (CID 174418589) is 1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate.
What is the SMILES notation for 1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate?
The canonical SMILES for 1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate is CCOC(=O)C(CC)C(=O)OCc1ccc(Br)cc1.
What is the InChIKey of 1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate?
The InChIKey is WIEGXXZIRBFAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-3-12(13(16)18-4-2)14(17)19-9-10-5-7-11(15)8-6-10/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate?
1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate has a molecular weight of 329.19 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate is sourced from PubChem (CID 174418589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).