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

C20H17BrN2O3 — CID 46847603

IUPAC5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid
SMILESCCOc1cccc(-c2ccc(Nc3ccc(Br)cc3C(=O)O)cn2)c1
InChIInChI=1S/C20H17BrN2O3/c1-2-26-16-5-3-4-13(10-16)18-9-7-15(12-22-18)23-19-8-6-14(21)11-17(19)20(24)25/h3-12,23H,2H2,1H3,(H,24,25)
InChIKeyLQRQQPSESZBDPK-UHFFFAOYSA-N
MW413.27 g/mol
LogP5.35
Rot. Bonds6

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

5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid (PubChem CID 46847603) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid
PubChem CID46847603
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Name5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid
SMILESCCOc1cccc(-c2ccc(Nc3ccc(Br)cc3C(=O)O)cn2)c1
InChIInChI=1S/C20H17BrN2O3/c1-2-26-16-5-3-4-13(10-16)18-9-7-15(12-22-18)23-19-8-6-14(21)11-17(19)20(24)25/h3-12,23H,2H2,1H3,(H,24,25)
InChIKeyLQRQQPSESZBDPK-UHFFFAOYSA-N
XLogP5.35
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.27
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid?
The IUPAC name of 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid (CID 46847603) is 5-bromo-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?
The canonical SMILES for 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid is CCOc1cccc(-c2ccc(Nc3ccc(Br)cc3C(=O)O)cn2)c1.
What is the InChIKey of 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid?
The InChIKey is LQRQQPSESZBDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3/c1-2-26-16-5-3-4-13(10-16)18-9-7-15(12-22-18)23-19-8-6-14(21)11-17(19)20(24)25/h3-12,23H,2H2,1H3,(H,24,25).
What are the key properties of 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid?
5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid has a molecular weight of 413.27 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 46847603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).