2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid

C13H14Br3NO4 — CID 23052904

IUPAC2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
SMILESCCOC(=O)CCN(CC(=O)O)c1cc(Br)c(Br)c(Br)c1
InChIInChI=1S/C13H14Br3NO4/c1-2-21-12(20)3-4-17(7-11(18)19)8-5-9(14)13(16)10(15)6-8/h5-6H,2-4,7H2,1H3,(H,18,19)
InChIKeyFOXSIMZBCOCGQL-UHFFFAOYSA-N
MW487.97 g/mol
LogP3.82
Rot. Bonds7

About 2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid

2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid (PubChem CID 23052904) has the molecular formula C13H14Br3NO4 and a molecular weight of 487.97 g/mol. Its IUPAC name is 2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
PubChem CID23052904
Molecular FormulaC13H14Br3NO4
Molecular Weight487.97 g/mol
Exact Mass484.85
IUPAC Name2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
SMILESCCOC(=O)CCN(CC(=O)O)c1cc(Br)c(Br)c(Br)c1
InChIInChI=1S/C13H14Br3NO4/c1-2-21-12(20)3-4-17(7-11(18)19)8-5-9(14)13(16)10(15)6-8/h5-6H,2-4,7H2,1H3,(H,18,19)
InChIKeyFOXSIMZBCOCGQL-UHFFFAOYSA-N
XLogP3.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dibromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23053150
2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23053026
2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid
CID 23053111
2-(3-chloro-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052891
2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid
CID 23052753
ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate
CID 102182276
2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
CID 71150881
ethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate
CID 112705954
ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate
CID 24702026
3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid
CID 82317034
2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid
CID 60839570
2-[3-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid
CID 107424804

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid?
The IUPAC name of 2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid (CID 23052904) is 2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid.
What is the SMILES notation for 2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid?
The canonical SMILES for 2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid is CCOC(=O)CCN(CC(=O)O)c1cc(Br)c(Br)c(Br)c1.
What is the InChIKey of 2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid?
The InChIKey is FOXSIMZBCOCGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br3NO4/c1-2-21-12(20)3-4-17(7-11(18)19)8-5-9(14)13(16)10(15)6-8/h5-6H,2-4,7H2,1H3,(H,18,19).
What are the key properties of 2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid?
2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid has a molecular weight of 487.97 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid is sourced from PubChem (CID 23052904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).