3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid

C13H15Br2NO4 — CID 107738460

IUPAC3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
SMILESCCCNC(=O)C(C)Oc1c(Br)cc(C(=O)O)cc1Br
InChIInChI=1S/C13H15Br2NO4/c1-3-4-16-12(17)7(2)20-11-9(14)5-8(13(18)19)6-10(11)15/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPWNCRQYNVVVTBW-UHFFFAOYSA-N
MW409.07 g/mol
LogP3.20
Rot. Bonds6

About 3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid

3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid (PubChem CID 107738460) has the molecular formula C13H15Br2NO4 and a molecular weight of 409.07 g/mol. Its IUPAC name is 3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
PubChem CID107738460
Molecular FormulaC13H15Br2NO4
Molecular Weight409.07 g/mol
Exact Mass406.94
IUPAC Name3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
SMILESCCCNC(=O)C(C)Oc1c(Br)cc(C(=O)O)cc1Br
InChIInChI=1S/C13H15Br2NO4/c1-3-4-16-12(17)7(2)20-11-9(14)5-8(13(18)19)6-10(11)15/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPWNCRQYNVVVTBW-UHFFFAOYSA-N
XLogP3.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.07
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide
CID 107738922
3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43627113
3,5-dibromo-4-propan-2-yloxybenzoic acid
CID 67041563
2-[2-(2-aminoethyl)-6-bromophenoxy]-N-propylpropanamide
CID 61391964
2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide
CID 107738224
2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide
CID 4961209
3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 43216807
3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid
CID 8706851
2-[4-(ethylaminomethyl)-2,6-dimethylphenoxy]-N-propylpropanamide
CID 43276703
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide
CID 43622626
2-[4-(2-aminoethyl)-2,6-dibromophenoxy]-N-(2-methoxyethyl)propanamide
CID 107739572
2-(2,4-dimethyl-6-sulfamoylphenoxy)-N-propylpropanamide
CID 82917132

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid?
The IUPAC name of 3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid (CID 107738460) is 3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid?
The canonical SMILES for 3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid is CCCNC(=O)C(C)Oc1c(Br)cc(C(=O)O)cc1Br.
What is the InChIKey of 3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid?
The InChIKey is PWNCRQYNVVVTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO4/c1-3-4-16-12(17)7(2)20-11-9(14)5-8(13(18)19)6-10(11)15/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid?
3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid has a molecular weight of 409.07 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid is sourced from PubChem (CID 107738460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).