2-[3-[4-(5-hydroxy-2-pyridinyl)phenyl]propanoylamino]benzoic acid

C21H18N2O4 — CID 11617480

IUPAC2-[3-[4-(5-hydroxy-2-pyridinyl)phenyl]propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(-c2ccc(O)cn2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H18N2O4/c24-16-10-11-18(22-13-16)15-8-5-14(6-9-15)7-12-20(25)23-19-4-2-1-3-17(19)21(26)27/h1-6,8-11,13,24H,7,12H2,(H,23,25)(H,26,27)
InChIKeyDBUJQGWODKTTNM-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.72
Rot. Bonds6

About 2-[3-[4-(5-hydroxy-2-pyridinyl)phenyl]propanoylamino]benzoic acid

2-[3-[4-(5-hydroxy-2-pyridinyl)phenyl]propanoylamino]benzoic acid (PubChem CID 11617480) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[3-[4-(5-hydroxy-2-pyridinyl)phenyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-(5-hydroxy-2-pyridinyl)phenyl]propanoylamino]benzoic acid
PubChem CID11617480
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name2-[3-[4-(5-hydroxy-2-pyridinyl)phenyl]propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(-c2ccc(O)cn2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H18N2O4/c24-16-10-11-18(22-13-16)15-8-5-14(6-9-15)7-12-20(25)23-19-4-2-1-3-17(19)21(26)27/h1-6,8-11,13,24H,7,12H2,(H,23,25)(H,26,27)
InChIKeyDBUJQGWODKTTNM-UHFFFAOYSA-N
XLogP3.72
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5-hydroxy-2-pyridinyl)phenyl]propanoylamino]benzoic acid?
The IUPAC name of 2-[3-[4-(5-hydroxy-2-pyridinyl)phenyl]propanoylamino]benzoic acid (CID 11617480) is 2-[3-[4-(5-hydroxy-2-pyridinyl)phenyl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[4-(5-hydroxy-2-pyridinyl)phenyl]propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-[4-(5-hydroxy-2-pyridinyl)phenyl]propanoylamino]benzoic acid is O=C(CCc1ccc(-c2ccc(O)cn2)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[4-(5-hydroxy-2-pyridinyl)phenyl]propanoylamino]benzoic acid?
The InChIKey is DBUJQGWODKTTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-16-10-11-18(22-13-16)15-8-5-14(6-9-15)7-12-20(25)23-19-4-2-1-3-17(19)21(26)27/h1-6,8-11,13,24H,7,12H2,(H,23,25)(H,26,27).
What are the key properties of 2-[3-[4-(5-hydroxy-2-pyridinyl)phenyl]propanoylamino]benzoic acid?
2-[3-[4-(5-hydroxy-2-pyridinyl)phenyl]propanoylamino]benzoic acid has a molecular weight of 362.39 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(5-hydroxy-2-pyridinyl)phenyl]propanoylamino]benzoic acid is sourced from PubChem (CID 11617480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).