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

C21H27F2NO4 — CID 72950929

IUPAC4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H27F2NO4/c1-2-3-4-5-18(25)11-10-17-14-21(22,23)20(28)24(17)13-12-15-6-8-16(9-7-15)19(26)27/h6-11,17-18,25H,2-5,12-14H2,1H3,(H,26,27)/b11-10+/t17-,18-/m0/s1
InChIKeyMVCFMJVPAKMEFL-QTYXSNHHSA-N
MW395.45 g/mol
LogP3.66
Rot. Bonds10

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

4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 72950929) has the molecular formula C21H27F2NO4 and a molecular weight of 395.45 g/mol. Its IUPAC name is 4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID72950929
Molecular FormulaC21H27F2NO4
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Name4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H27F2NO4/c1-2-3-4-5-18(25)11-10-17-14-21(22,23)20(28)24(17)13-12-15-6-8-16(9-7-15)19(26)27/h6-11,17-18,25H,2-5,12-14H2,1H3,(H,26,27)/b11-10+/t17-,18-/m0/s1
InChIKeyMVCFMJVPAKMEFL-QTYXSNHHSA-N
XLogP3.66
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 72950929) is 4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid is CCCCC[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is MVCFMJVPAKMEFL-QTYXSNHHSA-N. The full InChI is InChI=1S/C21H27F2NO4/c1-2-3-4-5-18(25)11-10-17-14-21(22,23)20(28)24(17)13-12-15-6-8-16(9-7-15)19(26)27/h6-11,17-18,25H,2-5,12-14H2,1H3,(H,26,27)/b11-10+/t17-,18-/m0/s1.
What are the key properties of 4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 395.45 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 72950929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).