5-bromo-2-[[4-[2-(2-hydroxypyrrolidin-1-yl)ethoxy]benzoyl]amino]benzoic acid

C20H21BrN2O5 — CID 142865641

IUPAC5-bromo-2-[[4-[2-(2-hydroxypyrrolidin-1-yl)ethoxy]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(OCCN2CCCC2O)cc1
InChIInChI=1S/C20H21BrN2O5/c21-14-5-8-17(16(12-14)20(26)27)22-19(25)13-3-6-15(7-4-13)28-11-10-23-9-1-2-18(23)24/h3-8,12,18,24H,1-2,9-11H2,(H,22,25)(H,26,27)
InChIKeyYLDJDXKHKGGCIY-UHFFFAOYSA-N
MW449.30 g/mol
LogP3.19
Rot. Bonds7

About 5-bromo-2-[[4-[2-(2-hydroxypyrrolidin-1-yl)ethoxy]benzoyl]amino]benzoic acid

5-bromo-2-[[4-[2-(2-hydroxypyrrolidin-1-yl)ethoxy]benzoyl]amino]benzoic acid (PubChem CID 142865641) has the molecular formula C20H21BrN2O5 and a molecular weight of 449.30 g/mol. Its IUPAC name is 5-bromo-2-[[4-[2-(2-hydroxypyrrolidin-1-yl)ethoxy]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[4-[2-(2-hydroxypyrrolidin-1-yl)ethoxy]benzoyl]amino]benzoic acid
PubChem CID142865641
Molecular FormulaC20H21BrN2O5
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Name5-bromo-2-[[4-[2-(2-hydroxypyrrolidin-1-yl)ethoxy]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(OCCN2CCCC2O)cc1
InChIInChI=1S/C20H21BrN2O5/c21-14-5-8-17(16(12-14)20(26)27)22-19(25)13-3-6-15(7-4-13)28-11-10-23-9-1-2-18(23)24/h3-8,12,18,24H,1-2,9-11H2,(H,22,25)(H,26,27)
InChIKeyYLDJDXKHKGGCIY-UHFFFAOYSA-N
XLogP3.19
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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5-bromo-2-[(4-cyanobenzoyl)amino]benzoic acid
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N-(4-bromo-2-iodophenyl)-4-propoxybenzamide
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2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-[2-(2-hydroxypyrrolidin-1-yl)ethoxy]benzoyl]amino]benzoic acid?
The IUPAC name of 5-bromo-2-[[4-[2-(2-hydroxypyrrolidin-1-yl)ethoxy]benzoyl]amino]benzoic acid (CID 142865641) is 5-bromo-2-[[4-[2-(2-hydroxypyrrolidin-1-yl)ethoxy]benzoyl]amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[4-[2-(2-hydroxypyrrolidin-1-yl)ethoxy]benzoyl]amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[[4-[2-(2-hydroxypyrrolidin-1-yl)ethoxy]benzoyl]amino]benzoic acid is O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(OCCN2CCCC2O)cc1.
What is the InChIKey of 5-bromo-2-[[4-[2-(2-hydroxypyrrolidin-1-yl)ethoxy]benzoyl]amino]benzoic acid?
The InChIKey is YLDJDXKHKGGCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5/c21-14-5-8-17(16(12-14)20(26)27)22-19(25)13-3-6-15(7-4-13)28-11-10-23-9-1-2-18(23)24/h3-8,12,18,24H,1-2,9-11H2,(H,22,25)(H,26,27).
What are the key properties of 5-bromo-2-[[4-[2-(2-hydroxypyrrolidin-1-yl)ethoxy]benzoyl]amino]benzoic acid?
5-bromo-2-[[4-[2-(2-hydroxypyrrolidin-1-yl)ethoxy]benzoyl]amino]benzoic acid has a molecular weight of 449.30 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-[2-(2-hydroxypyrrolidin-1-yl)ethoxy]benzoyl]amino]benzoic acid is sourced from PubChem (CID 142865641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).