4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C23H25NO5 — CID 59788370

IUPAC4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)COc2ccccc2)cc1
InChIInChI=1S/C23H25NO5/c25-20(16-29-21-4-2-1-3-5-21)12-10-19-11-13-22(26)24(19)15-14-17-6-8-18(9-7-17)23(27)28/h1-10,12,19-20,25H,11,13-16H2,(H,27,28)/b12-10+/t19-,20+/m0/s1
InChIKeyCHAKDELPWMZORW-QUJGQYFQSA-N
MW395.46 g/mol
LogP2.91
Rot. Bonds9

About 4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 59788370) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID59788370
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)COc2ccccc2)cc1
InChIInChI=1S/C23H25NO5/c25-20(16-29-21-4-2-1-3-5-21)12-10-19-11-13-22(26)24(19)15-14-17-6-8-18(9-7-17)23(27)28/h1-10,12,19-20,25H,11,13-16H2,(H,27,28)/b12-10+/t19-,20+/m0/s1
InChIKeyCHAKDELPWMZORW-QUJGQYFQSA-N
XLogP2.91
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 59788370) is 4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)COc2ccccc2)cc1.
What is the InChIKey of 4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is CHAKDELPWMZORW-QUJGQYFQSA-N. The full InChI is InChI=1S/C23H25NO5/c25-20(16-29-21-4-2-1-3-5-21)12-10-19-11-13-22(26)24(19)15-14-17-6-8-18(9-7-17)23(27)28/h1-10,12,19-20,25H,11,13-16H2,(H,27,28)/b12-10+/t19-,20+/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 395.46 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 59788370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).