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

C24H27NO4 — CID 57391585

IUPAC4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C24H27NO4/c1-17-3-2-4-19(15-17)16-22(26)11-9-21-10-12-23(27)25(21)14-13-18-5-7-20(8-6-18)24(28)29/h2-9,11,15,21-22,26H,10,12-14,16H2,1H3,(H,28,29)/b11-9+/t21-,22+/m0/s1
InChIKeyGGVGHMDLZIWZOR-JEUBMUGFSA-N
MW393.48 g/mol
LogP3.39
Rot. Bonds8

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

4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 57391585) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID57391585
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C24H27NO4/c1-17-3-2-4-19(15-17)16-22(26)11-9-21-10-12-23(27)25(21)14-13-18-5-7-20(8-6-18)24(28)29/h2-9,11,15,21-22,26H,10,12-14,16H2,1H3,(H,28,29)/b11-9+/t21-,22+/m0/s1
InChIKeyGGVGHMDLZIWZOR-JEUBMUGFSA-N
XLogP3.39
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 57391585) is 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is GGVGHMDLZIWZOR-JEUBMUGFSA-N. The full InChI is InChI=1S/C24H27NO4/c1-17-3-2-4-19(15-17)16-22(26)11-9-21-10-12-23(27)25(21)14-13-18-5-7-20(8-6-18)24(28)29/h2-9,11,15,21-22,26H,10,12-14,16H2,1H3,(H,28,29)/b11-9+/t21-,22+/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 393.48 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 57391585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).