3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid

C14H18BrNO5 — CID 43627113

IUPAC3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCCNC(=O)C(C)Oc1c(Br)cc(C(=O)O)cc1OCC
InChIInChI=1S/C14H18BrNO5/c1-4-16-13(17)8(3)21-12-10(15)6-9(14(18)19)7-11(12)20-5-2/h6-8H,4-5H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyLXUGFAXEAHFQRB-UHFFFAOYSA-N
MW360.20 g/mol
LogP2.45
Rot. Bonds7

About 3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid

3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid (PubChem CID 43627113) has the molecular formula C14H18BrNO5 and a molecular weight of 360.20 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid
PubChem CID43627113
Molecular FormulaC14H18BrNO5
Molecular Weight360.20 g/mol
Exact Mass359.04
IUPAC Name3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCCNC(=O)C(C)Oc1c(Br)cc(C(=O)O)cc1OCC
InChIInChI=1S/C14H18BrNO5/c1-4-16-13(17)8(3)21-12-10(15)6-9(14(18)19)7-11(12)20-5-2/h6-8H,4-5H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyLXUGFAXEAHFQRB-UHFFFAOYSA-N
XLogP2.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid
CID 8706851
3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 107738460
3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 43627087
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-propan-2-ylpropanamide
CID 43627073
3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 60886297
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 8851892
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-carbamoylpropanamide
CID 43627072
4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid
CID 107673535
3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 107738631
3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid
CID 43627080
2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid
CID 76914316

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The IUPAC name of 3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid (CID 43627113) is 3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid is CCNC(=O)C(C)Oc1c(Br)cc(C(=O)O)cc1OCC.
What is the InChIKey of 3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The InChIKey is LXUGFAXEAHFQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO5/c1-4-16-13(17)8(3)21-12-10(15)6-9(14(18)19)7-11(12)20-5-2/h6-8H,4-5H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid has a molecular weight of 360.20 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 43627113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).