3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid

C12H13Br2NO4 — CID 107738631

IUPAC3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid
SMILESCCNC(=O)CCOc1c(Br)cc(C(=O)O)cc1Br
InChIInChI=1S/C12H13Br2NO4/c1-2-15-10(16)3-4-19-11-8(13)5-7(12(17)18)6-9(11)14/h5-6H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyISQSVTZWETUCMU-UHFFFAOYSA-N
MW395.05 g/mol
LogP2.81
Rot. Bonds6

About 3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid

3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid (PubChem CID 107738631) has the molecular formula C12H13Br2NO4 and a molecular weight of 395.05 g/mol. Its IUPAC name is 3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid
PubChem CID107738631
Molecular FormulaC12H13Br2NO4
Molecular Weight395.05 g/mol
Exact Mass392.92
IUPAC Name3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid
SMILESCCNC(=O)CCOc1c(Br)cc(C(=O)O)cc1Br
InChIInChI=1S/C12H13Br2NO4/c1-2-15-10(16)3-4-19-11-8(13)5-7(12(17)18)6-9(11)14/h5-6H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyISQSVTZWETUCMU-UHFFFAOYSA-N
XLogP2.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.05
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2-aminopropyl)-2,6-dibromophenoxy]-N-ethylpropanamide
CID 107739892
3-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]-N-ethylpropanamide
CID 107743568
4-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 62325269
3,5-dibromo-4-(3-methylbutoxy)benzoic acid
CID 107738445
3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid
CID 114209514
5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 62326683
3,5-dibromo-4-(ethoxymethoxy)benzoic acid
CID 107738656
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid
CID 63320573
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
3,5-dibromo-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 107738494
3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid
CID 107738643

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid?
The IUPAC name of 3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid (CID 107738631) is 3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid.
What is the SMILES notation for 3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid?
The canonical SMILES for 3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid is CCNC(=O)CCOc1c(Br)cc(C(=O)O)cc1Br.
What is the InChIKey of 3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid?
The InChIKey is ISQSVTZWETUCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO4/c1-2-15-10(16)3-4-19-11-8(13)5-7(12(17)18)6-9(11)14/h5-6H,2-4H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid?
3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid has a molecular weight of 395.05 g/mol, XLogP of 2.81, 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-[3-(ethylamino)-3-oxopropoxy]benzoic acid is sourced from PubChem (CID 107738631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).