3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid

C13H16BrNO5 — CID 43622520

IUPAC3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
SMILESCCN(C)C(=O)COc1c(Br)cc(C(=O)O)cc1OC
InChIInChI=1S/C13H16BrNO5/c1-4-15(2)11(16)7-20-12-9(14)5-8(13(17)18)6-10(12)19-3/h5-6H,4,7H2,1-3H3,(H,17,18)
InChIKeyFHFSWPJKYNLTAS-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.01
Rot. Bonds6

About 3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid

3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid (PubChem CID 43622520) has the molecular formula C13H16BrNO5 and a molecular weight of 346.18 g/mol. Its IUPAC name is 3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
PubChem CID43622520
Molecular FormulaC13H16BrNO5
Molecular Weight346.18 g/mol
Exact Mass345.02
IUPAC Name3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
SMILESCCN(C)C(=O)COc1c(Br)cc(C(=O)O)cc1OC
InChIInChI=1S/C13H16BrNO5/c1-4-15(2)11(16)7-20-12-9(14)5-8(13(17)18)6-10(12)19-3/h5-6H,4,7H2,1-3H3,(H,17,18)
InChIKeyFHFSWPJKYNLTAS-UHFFFAOYSA-N
XLogP2.01
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 43627087
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
CID 43622512
3-bromo-4-ethoxy-5-methoxy-N,N-dimethylbenzamide
CID 78784050
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid
CID 63191880
3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 103694206
3,5-dibromo-4-(ethoxymethoxy)benzoic acid
CID 107738656
3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
CID 22684628
4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid
CID 43622519
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-N-ethyl-N-methylacetamide
CID 104664126
2-[4-(2-aminopropyl)-2,6-dibromophenoxy]-N-ethyl-N-methylacetamide
CID 107739825

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid?
The IUPAC name of 3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid (CID 43622520) is 3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid.
What is the SMILES notation for 3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid?
The canonical SMILES for 3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid is CCN(C)C(=O)COc1c(Br)cc(C(=O)O)cc1OC.
What is the InChIKey of 3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid?
The InChIKey is FHFSWPJKYNLTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5/c1-4-15(2)11(16)7-20-12-9(14)5-8(13(17)18)6-10(12)19-3/h5-6H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid?
3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid has a molecular weight of 346.18 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid is sourced from PubChem (CID 43622520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).