4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzoic acid

C24H29NO4 — CID 11326896

IUPAC4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2ccccc2)cc1
InChIInChI=1S/C24H29NO4/c26-22(17-19-5-2-1-3-6-19)14-12-21-13-15-23(27)25(21)16-4-7-18-8-10-20(11-9-18)24(28)29/h1-3,5-6,8-11,21-22,26H,4,7,12-17H2,(H,28,29)
InChIKeyDQLDMXGXNPDHDY-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.69
Rot. Bonds10

About 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzoic acid

4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzoic acid (PubChem CID 11326896) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzoic acid
PubChem CID11326896
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2ccccc2)cc1
InChIInChI=1S/C24H29NO4/c26-22(17-19-5-2-1-3-6-19)14-12-21-13-15-23(27)25(21)16-4-7-18-8-10-20(11-9-18)24(28)29/h1-3,5-6,8-11,21-22,26H,4,7,12-17H2,(H,28,29)
InChIKeyDQLDMXGXNPDHDY-UHFFFAOYSA-N
XLogP3.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
The IUPAC name of 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzoic acid (CID 11326896) is 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
The canonical SMILES for 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzoic acid is O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2ccccc2)cc1.
What is the InChIKey of 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
The InChIKey is DQLDMXGXNPDHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c26-22(17-19-5-2-1-3-6-19)14-12-21-13-15-23(27)25(21)16-4-7-18-8-10-20(11-9-18)24(28)29/h1-3,5-6,8-11,21-22,26H,4,7,12-17H2,(H,28,29).
What are the key properties of 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzoic acid has a molecular weight of 395.50 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzoic acid is sourced from PubChem (CID 11326896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).