2-(2-methoxy-2-oxoethyl)-4-oxo-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)butanoic acid

C13H11Br3O7 — CID 163115659

IUPAC2-(2-methoxy-2-oxoethyl)-4-oxo-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)butanoic acid
SMILESCOC(=O)CC(CC(=O)c1c(Br)c(O)c(O)c(Br)c1Br)C(=O)O
InChIInChI=1S/C13H11Br3O7/c1-23-6(18)3-4(13(21)22)2-5(17)7-8(14)10(16)12(20)11(19)9(7)15/h4,19-20H,2-3H2,1H3,(H,21,22)
InChIKeyYDGYHGXVPSGQAZ-UHFFFAOYSA-N
MW518.94 g/mol
LogP3.22
Rot. Bonds6

About 2-(2-methoxy-2-oxoethyl)-4-oxo-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)butanoic acid

2-(2-methoxy-2-oxoethyl)-4-oxo-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)butanoic acid (PubChem CID 163115659) has the molecular formula C13H11Br3O7 and a molecular weight of 518.94 g/mol. Its IUPAC name is 2-(2-methoxy-2-oxoethyl)-4-oxo-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name2-(2-methoxy-2-oxoethyl)-4-oxo-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)butanoic acid
PubChem CID163115659
Molecular FormulaC13H11Br3O7
Molecular Weight518.94 g/mol
Exact Mass515.81
IUPAC Name2-(2-methoxy-2-oxoethyl)-4-oxo-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)butanoic acid
SMILESCOC(=O)CC(CC(=O)c1c(Br)c(O)c(O)c(Br)c1Br)C(=O)O
InChIInChI=1S/C13H11Br3O7/c1-23-6(18)3-4(13(21)22)2-5(17)7-8(14)10(16)12(20)11(19)9(7)15/h4,19-20H,2-3H2,1H3,(H,21,22)
InChIKeyYDGYHGXVPSGQAZ-UHFFFAOYSA-N
XLogP3.22
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.94
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-oxoethyl)-4-oxo-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)butanoic acid?
The IUPAC name of 2-(2-methoxy-2-oxoethyl)-4-oxo-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)butanoic acid (CID 163115659) is 2-(2-methoxy-2-oxoethyl)-4-oxo-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)butanoic acid.
What is the SMILES notation for 2-(2-methoxy-2-oxoethyl)-4-oxo-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)butanoic acid?
The canonical SMILES for 2-(2-methoxy-2-oxoethyl)-4-oxo-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)butanoic acid is COC(=O)CC(CC(=O)c1c(Br)c(O)c(O)c(Br)c1Br)C(=O)O.
What is the InChIKey of 2-(2-methoxy-2-oxoethyl)-4-oxo-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)butanoic acid?
The InChIKey is YDGYHGXVPSGQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br3O7/c1-23-6(18)3-4(13(21)22)2-5(17)7-8(14)10(16)12(20)11(19)9(7)15/h4,19-20H,2-3H2,1H3,(H,21,22).
What are the key properties of 2-(2-methoxy-2-oxoethyl)-4-oxo-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)butanoic acid?
2-(2-methoxy-2-oxoethyl)-4-oxo-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)butanoic acid has a molecular weight of 518.94 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-2-oxoethyl)-4-oxo-4-(2,3,6-tribromo-4,5-dihydroxyphenyl)butanoic acid is sourced from PubChem (CID 163115659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).