2-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)benzoic acid

C18H17NO4 — CID 6452165

IUPAC2-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(N2CCCC2)cc1O
InChIInChI=1S/C18H17NO4/c20-16-11-12(19-9-3-4-10-19)7-8-15(16)17(21)13-5-1-2-6-14(13)18(22)23/h1-2,5-8,11,20H,3-4,9-10H2,(H,22,23)
InChIKeyXUYADCDXDRMDEV-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.92
Rot. Bonds4

About 2-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)benzoic acid

2-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)benzoic acid (PubChem CID 6452165) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)benzoic acid.

Molecular Properties

Compound Name2-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)benzoic acid
PubChem CID6452165
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(N2CCCC2)cc1O
InChIInChI=1S/C18H17NO4/c20-16-11-12(19-9-3-4-10-19)7-8-15(16)17(21)13-5-1-2-6-14(13)18(22)23/h1-2,5-8,11,20H,3-4,9-10H2,(H,22,23)
InChIKeyXUYADCDXDRMDEV-UHFFFAOYSA-N
XLogP2.92
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)benzoic acid?
The IUPAC name of 2-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)benzoic acid (CID 6452165) is 2-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)benzoic acid.
What is the SMILES notation for 2-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)benzoic acid?
The canonical SMILES for 2-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)benzoic acid is O=C(O)c1ccccc1C(=O)c1ccc(N2CCCC2)cc1O.
What is the InChIKey of 2-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)benzoic acid?
The InChIKey is XUYADCDXDRMDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c20-16-11-12(19-9-3-4-10-19)7-8-15(16)17(21)13-5-1-2-6-14(13)18(22)23/h1-2,5-8,11,20H,3-4,9-10H2,(H,22,23).
What are the key properties of 2-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)benzoic acid?
2-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)benzoic acid is sourced from PubChem (CID 6452165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).