4-(3-bromophenoxy)-2-ethoxycarbonyl-2-ethylbutanoic acid

C15H19BrO5 — CID 103974417

IUPAC4-(3-bromophenoxy)-2-ethoxycarbonyl-2-ethylbutanoic acid
SMILESCCOC(=O)C(CC)(CCOc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C15H19BrO5/c1-3-15(13(17)18,14(19)20-4-2)8-9-21-12-7-5-6-11(16)10-12/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyDRPCNCHNAQFVEK-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.26
Rot. Bonds8

About 4-(3-bromophenoxy)-2-ethoxycarbonyl-2-ethylbutanoic acid

4-(3-bromophenoxy)-2-ethoxycarbonyl-2-ethylbutanoic acid (PubChem CID 103974417) has the molecular formula C15H19BrO5 and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-2-ethoxycarbonyl-2-ethylbutanoic acid.

Molecular Properties

Compound Name4-(3-bromophenoxy)-2-ethoxycarbonyl-2-ethylbutanoic acid
PubChem CID103974417
Molecular FormulaC15H19BrO5
Molecular Weight359.22 g/mol
Exact Mass358.04
IUPAC Name4-(3-bromophenoxy)-2-ethoxycarbonyl-2-ethylbutanoic acid
SMILESCCOC(=O)C(CC)(CCOc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C15H19BrO5/c1-3-15(13(17)18,14(19)20-4-2)8-9-21-12-7-5-6-11(16)10-12/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyDRPCNCHNAQFVEK-UHFFFAOYSA-N
XLogP3.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.26
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

ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate
CID 113369782
ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate
CID 54921404
ethyl 2-amino-4-(3-ethoxyphenoxy)-2-methylbutanoate
CID 62337690
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid
CID 106460140
1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine
CID 54971752
2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 104814227
ethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate
CID 61012247
1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene
CID 79453369
2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
1-bromo-3-ethoxybenzene;ethane
CID 143900364
2-ethoxycarbonyl-2-[(3-hydroxyphenyl)methyl]butanoic acid
CID 113360470

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-2-ethoxycarbonyl-2-ethylbutanoic acid?
The IUPAC name of 4-(3-bromophenoxy)-2-ethoxycarbonyl-2-ethylbutanoic acid (CID 103974417) is 4-(3-bromophenoxy)-2-ethoxycarbonyl-2-ethylbutanoic acid.
What is the SMILES notation for 4-(3-bromophenoxy)-2-ethoxycarbonyl-2-ethylbutanoic acid?
The canonical SMILES for 4-(3-bromophenoxy)-2-ethoxycarbonyl-2-ethylbutanoic acid is CCOC(=O)C(CC)(CCOc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 4-(3-bromophenoxy)-2-ethoxycarbonyl-2-ethylbutanoic acid?
The InChIKey is DRPCNCHNAQFVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO5/c1-3-15(13(17)18,14(19)20-4-2)8-9-21-12-7-5-6-11(16)10-12/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,18).
What are the key properties of 4-(3-bromophenoxy)-2-ethoxycarbonyl-2-ethylbutanoic acid?
4-(3-bromophenoxy)-2-ethoxycarbonyl-2-ethylbutanoic acid has a molecular weight of 359.22 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-2-ethoxycarbonyl-2-ethylbutanoic acid is sourced from PubChem (CID 103974417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).