3-bromo-4-(1-ethoxypropan-2-yloxy)benzoic acid

C12H15BrO4 — CID 103490829

IUPAC3-bromo-4-(1-ethoxypropan-2-yloxy)benzoic acid
SMILESCCOCC(C)Oc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H15BrO4/c1-3-16-7-8(2)17-11-5-4-9(12(14)15)6-10(11)13/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyUTBSEJPIGYNIKD-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.95
Rot. Bonds6

About 3-bromo-4-(1-ethoxypropan-2-yloxy)benzoic acid

3-bromo-4-(1-ethoxypropan-2-yloxy)benzoic acid (PubChem CID 103490829) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 3-bromo-4-(1-ethoxypropan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(1-ethoxypropan-2-yloxy)benzoic acid
PubChem CID103490829
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name3-bromo-4-(1-ethoxypropan-2-yloxy)benzoic acid
SMILESCCOCC(C)Oc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H15BrO4/c1-3-16-7-8(2)17-11-5-4-9(12(14)15)6-10(11)13/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyUTBSEJPIGYNIKD-UHFFFAOYSA-N
XLogP2.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid
CID 103487163
1-[4-(1-ethoxypropan-2-yloxy)-3-fluorophenyl]ethanone
CID 103488725
3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 63052137
2-amino-5-(1-ethoxypropan-2-yloxy)benzoic acid
CID 103489388
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 61317730
3-bromo-4-methoxycarbonyloxybenzoic acid
CID 86026179
4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 114103852
3-bromo-4-(2-ethoxyphenoxy)benzoic acid
CID 82800711
4-(2,4-dibromophenoxy)pentanoic acid
CID 62214514
3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854552

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1-ethoxypropan-2-yloxy)benzoic acid?
The IUPAC name of 3-bromo-4-(1-ethoxypropan-2-yloxy)benzoic acid (CID 103490829) is 3-bromo-4-(1-ethoxypropan-2-yloxy)benzoic acid.
What is the SMILES notation for 3-bromo-4-(1-ethoxypropan-2-yloxy)benzoic acid?
The canonical SMILES for 3-bromo-4-(1-ethoxypropan-2-yloxy)benzoic acid is CCOCC(C)Oc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(1-ethoxypropan-2-yloxy)benzoic acid?
The InChIKey is UTBSEJPIGYNIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-3-16-7-8(2)17-11-5-4-9(12(14)15)6-10(11)13/h4-6,8H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-4-(1-ethoxypropan-2-yloxy)benzoic acid?
3-bromo-4-(1-ethoxypropan-2-yloxy)benzoic acid has a molecular weight of 303.15 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1-ethoxypropan-2-yloxy)benzoic acid is sourced from PubChem (CID 103490829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).