5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid

C40H34BrClN4O6 — CID 67549882

IUPAC5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid
SMILESCCOc1cccc(-c2ccc(Nc3ccc(Br)cc3C(=O)O)cn2)c1.CCOc1cccc(-c2ccc(Nc3ccc(Cl)cc3C(=O)O)cn2)c1
InChIInChI=1S/C20H17BrN2O3.C20H17ClN2O3/c2*1-2-26-16-5-3-4-13(10-16)18-9-7-15(12-22-18)23-19-8-6-14(21)11-17(19)20(24)25/h2*3-12,23H,2H2,1H3,(H,24,25)
InChIKeyGLMLNQVRHNQARZ-UHFFFAOYSA-N
MW782.09 g/mol
LogP10.59
Rot. Bonds12

About 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid

5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid (PubChem CID 67549882) has the molecular formula C40H34BrClN4O6 and a molecular weight of 782.09 g/mol. Its IUPAC name is 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid
PubChem CID67549882
Molecular FormulaC40H34BrClN4O6
Molecular Weight782.09 g/mol
Exact Mass780.14
IUPAC Name5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid
SMILESCCOc1cccc(-c2ccc(Nc3ccc(Br)cc3C(=O)O)cn2)c1.CCOc1cccc(-c2ccc(Nc3ccc(Cl)cc3C(=O)O)cn2)c1
InChIInChI=1S/C20H17BrN2O3.C20H17ClN2O3/c2*1-2-26-16-5-3-4-13(10-16)18-9-7-15(12-22-18)23-19-8-6-14(21)11-17(19)20(24)25/h2*3-12,23H,2H2,1H3,(H,24,25)
InChIKeyGLMLNQVRHNQARZ-UHFFFAOYSA-N
XLogP10.59
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.09
LogP ≤ 510.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid?
The IUPAC name of 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid (CID 67549882) is 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid is CCOc1cccc(-c2ccc(Nc3ccc(Br)cc3C(=O)O)cn2)c1.CCOc1cccc(-c2ccc(Nc3ccc(Cl)cc3C(=O)O)cn2)c1.
What is the InChIKey of 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid?
The InChIKey is GLMLNQVRHNQARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3.C20H17ClN2O3/c2*1-2-26-16-5-3-4-13(10-16)18-9-7-15(12-22-18)23-19-8-6-14(21)11-17(19)20(24)25/h2*3-12,23H,2H2,1H3,(H,24,25).
What are the key properties of 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid?
5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid has a molecular weight of 782.09 g/mol, XLogP of 10.59, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 67549882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).