2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid

C13H15BrO5 — CID 113361923

IUPAC2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid
SMILESCCOC(=O)C(COC)(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C13H15BrO5/c1-3-19-12(17)13(8-18-2,11(15)16)9-5-4-6-10(14)7-9/h4-7H,3,8H2,1-2H3,(H,15,16)
InChIKeyWGGFTWIJRQDVLH-UHFFFAOYSA-N
MW331.16 g/mol
LogP1.98
Rot. Bonds6

About 2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid

2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid (PubChem CID 113361923) has the molecular formula C13H15BrO5 and a molecular weight of 331.16 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid
PubChem CID113361923
Molecular FormulaC13H15BrO5
Molecular Weight331.16 g/mol
Exact Mass330.01
IUPAC Name2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid
SMILESCCOC(=O)C(COC)(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C13H15BrO5/c1-3-19-12(17)13(8-18-2,11(15)16)9-5-4-6-10(14)7-9/h4-7H,3,8H2,1-2H3,(H,15,16)
InChIKeyWGGFTWIJRQDVLH-UHFFFAOYSA-N
XLogP1.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103975040
2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid
CID 103975043
(E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 106440924
2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid
CID 167505619
2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid
CID 103974849
2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid
CID 103974851
ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate
CID 64539273
2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
CID 103975020
2-(3-bromophenyl)-1-methoxypropan-2-ol
CID 79566424
2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
CID 103974959
2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid
CID 114477828
ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367212

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid?
The IUPAC name of 2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid (CID 113361923) is 2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid.
What is the SMILES notation for 2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid?
The canonical SMILES for 2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid is CCOC(=O)C(COC)(C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid?
The InChIKey is WGGFTWIJRQDVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO5/c1-3-19-12(17)13(8-18-2,11(15)16)9-5-4-6-10(14)7-9/h4-7H,3,8H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid?
2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid has a molecular weight of 331.16 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid is sourced from PubChem (CID 113361923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).