3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid

C12H15BrO4 — CID 8706851

IUPAC3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(Br)c1OC(C)C
InChIInChI=1S/C12H15BrO4/c1-4-16-10-6-8(12(14)15)5-9(13)11(10)17-7(2)3/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyCCCUQBDPFXCUAW-UHFFFAOYSA-N
MW303.15 g/mol
LogP3.33
Rot. Bonds5

About 3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid

3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid (PubChem CID 8706851) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid
PubChem CID8706851
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(Br)c1OC(C)C
InChIInChI=1S/C12H15BrO4/c1-4-16-10-6-8(12(14)15)5-9(13)11(10)17-7(2)3/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyCCCUQBDPFXCUAW-UHFFFAOYSA-N
XLogP3.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dibromo-4-propan-2-yloxybenzoic acid
CID 67041563
3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43627113
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 60886297
3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 43627087
3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid
CID 43627080
3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid
CID 63529529
3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid
CID 100583810
(E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 6210203
3,5-dibromo-4-(ethoxymethoxy)benzoic acid
CID 107738656
3,5-dibromo-4-(2-hydroxypropoxy)benzoic acid
CID 107738565
3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid
CID 43627104

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid (CID 8706851) is 3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid is CCOc1cc(C(=O)O)cc(Br)c1OC(C)C.
What is the InChIKey of 3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid?
The InChIKey is CCCUQBDPFXCUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-4-16-10-6-8(12(14)15)5-9(13)11(10)17-7(2)3/h5-7H,4H2,1-3H3,(H,14,15).
What are the key properties of 3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid?
3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid has a molecular weight of 303.15 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 8706851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).