3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid

C13H14Br2O4 — CID 113438044

IUPAC3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid
SMILESCCCOc1ccc(C(=O)C(Br)CC(=O)O)cc1Br
InChIInChI=1S/C13H14Br2O4/c1-2-5-19-11-4-3-8(6-9(11)14)13(18)10(15)7-12(16)17/h3-4,6,10H,2,5,7H2,1H3,(H,16,17)
InChIKeyCQTBCCMHQVSPRH-UHFFFAOYSA-N
MW394.06 g/mol
LogP3.66
Rot. Bonds7

About 3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid

3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid (PubChem CID 113438044) has the molecular formula C13H14Br2O4 and a molecular weight of 394.06 g/mol. Its IUPAC name is 3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid
PubChem CID113438044
Molecular FormulaC13H14Br2O4
Molecular Weight394.06 g/mol
Exact Mass391.93
IUPAC Name3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid
SMILESCCCOc1ccc(C(=O)C(Br)CC(=O)O)cc1Br
InChIInChI=1S/C13H14Br2O4/c1-2-5-19-11-4-3-8(6-9(11)14)13(18)10(15)7-12(16)17/h3-4,6,10H,2,5,7H2,1H3,(H,16,17)
InChIKeyCQTBCCMHQVSPRH-UHFFFAOYSA-N
XLogP3.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one
CID 63385990
(4-bromo-3-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanone
CID 104657090
(3-bromo-4-propoxyphenyl)-(3,5-dichlorophenyl)methanone
CID 104656961
(3-bromo-4-propoxyphenyl)-(4-chloro-3-fluorophenyl)methanone
CID 107998416
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-methylpentan-1-one
CID 104657146
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
(3-bromo-4-propoxyphenyl)-(2,5-dichlorophenyl)methanone
CID 104656991
1-(3-bromo-4-propoxyphenyl)nonan-1-one
CID 104657071
(3-bromo-4-propoxyphenyl)-(3,5-difluorophenyl)methanone
CID 104656996
2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid
CID 54855208
1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one
CID 104656822
3-bromo-N-(4-fluorophenyl)-4-propoxybenzamide
CID 17342674

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid (CID 113438044) is 3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid is CCCOc1ccc(C(=O)C(Br)CC(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid?
The InChIKey is CQTBCCMHQVSPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2O4/c1-2-5-19-11-4-3-8(6-9(11)14)13(18)10(15)7-12(16)17/h3-4,6,10H,2,5,7H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid?
3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid has a molecular weight of 394.06 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 113438044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).