3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid

C14H18BrNO4 — CID 45447500

IUPAC3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
SMILESCCC(CC)NC(=O)COc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H18BrNO4/c1-3-10(4-2)16-13(17)8-20-12-6-5-9(14(18)19)7-11(12)15/h5-7,10H,3-4,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyDUDPEUNBRMFEEK-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.83
Rot. Bonds7

About 3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid

3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid (PubChem CID 45447500) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
PubChem CID45447500
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
SMILESCCC(CC)NC(=O)COc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H18BrNO4/c1-3-10(4-2)16-13(17)8-20-12-6-5-9(14(18)19)7-11(12)15/h5-7,10H,3-4,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyDUDPEUNBRMFEEK-UHFFFAOYSA-N
XLogP2.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 45311911
3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
CID 63050942
3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707266
4-amino-3-[2-(butan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 43379904
2-(2-amino-4-methylphenoxy)-N-pentan-3-ylacetamide
CID 54957008
2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylacetamide
CID 965257
2-(4-chloro-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 112779196
3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 45447437
3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid
CID 54991092
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 79011222
2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 107656503

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid?
The IUPAC name of 3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid (CID 45447500) is 3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid.
What is the SMILES notation for 3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid?
The canonical SMILES for 3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid is CCC(CC)NC(=O)COc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid?
The InChIKey is DUDPEUNBRMFEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-3-10(4-2)16-13(17)8-20-12-6-5-9(14(18)19)7-11(12)15/h5-7,10H,3-4,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid?
3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid is sourced from PubChem (CID 45447500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).