ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate

C16H12Br3NO4 — CID 175065504

IUPACethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(Br)c(O)c(Br)c2)c(Br)c1
InChIInChI=1S/C16H12Br3NO4/c1-2-24-16(23)8-3-4-13(10(17)5-8)20-15(22)9-6-11(18)14(21)12(19)7-9/h3-7,21H,2H2,1H3,(H,20,22)
InChIKeyKAXUDSOYJOWQOA-UHFFFAOYSA-N
MW521.99 g/mol
LogP5.11
Rot. Bonds4

About ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate

ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate (PubChem CID 175065504) has the molecular formula C16H12Br3NO4 and a molecular weight of 521.99 g/mol. Its IUPAC name is ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
PubChem CID175065504
Molecular FormulaC16H12Br3NO4
Molecular Weight521.99 g/mol
Exact Mass518.83
IUPAC Nameethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(Br)c(O)c(Br)c2)c(Br)c1
InChIInChI=1S/C16H12Br3NO4/c1-2-24-16(23)8-3-4-13(10(17)5-8)20-15(22)9-6-11(18)14(21)12(19)7-9/h3-7,21H,2H2,1H3,(H,20,22)
InChIKeyKAXUDSOYJOWQOA-UHFFFAOYSA-N
XLogP5.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.99
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 3-bromo-4-(1,2,5-thiadiazole-3-carbonylamino)benzoate
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ethyl 3-bromo-4-[(2-methylpyrazole-3-carbonyl)amino]benzoate
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CID 43623847

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate?
The IUPAC name of ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate (CID 175065504) is ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc(Br)c(O)c(Br)c2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate?
The InChIKey is KAXUDSOYJOWQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br3NO4/c1-2-24-16(23)8-3-4-13(10(17)5-8)20-15(22)9-6-11(18)14(21)12(19)7-9/h3-7,21H,2H2,1H3,(H,20,22).
What are the key properties of ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate?
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate has a molecular weight of 521.99 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate is sourced from PubChem (CID 175065504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).