4-[2-[(5S)-3,3-difluoro-5-[(E,4S,5S)-4-hydroxy-5-methylnon-2-en-7-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid

C23H27F2NO4 — CID 118181757

IUPAC4-[2-[(5S)-3,3-difluoro-5-[(E,4S,5S)-4-hydroxy-5-methylnon-2-en-7-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCC#CC[C@H](C)[C@H](O)/C=C/C[C@H]1CC(F)(F)C(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H27F2NO4/c1-3-4-6-16(2)20(27)8-5-7-19-15-23(24,25)22(30)26(19)14-13-17-9-11-18(12-10-17)21(28)29/h5,8-12,16,19-20,27H,6-7,13-15H2,1-2H3,(H,28,29)/b8-5+/t16-,19-,20+/m0/s1
InChIKeyVKRHJUNZVYUCQB-ZCABCDLKSA-N
MW419.47 g/mol
LogP3.52
Rot. Bonds9

About 4-[2-[(5S)-3,3-difluoro-5-[(E,4S,5S)-4-hydroxy-5-methylnon-2-en-7-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(5S)-3,3-difluoro-5-[(E,4S,5S)-4-hydroxy-5-methylnon-2-en-7-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 118181757) has the molecular formula C23H27F2NO4 and a molecular weight of 419.47 g/mol. Its IUPAC name is 4-[2-[(5S)-3,3-difluoro-5-[(E,4S,5S)-4-hydroxy-5-methylnon-2-en-7-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(5S)-3,3-difluoro-5-[(E,4S,5S)-4-hydroxy-5-methylnon-2-en-7-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID118181757
Molecular FormulaC23H27F2NO4
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Name4-[2-[(5S)-3,3-difluoro-5-[(E,4S,5S)-4-hydroxy-5-methylnon-2-en-7-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCC#CC[C@H](C)[C@H](O)/C=C/C[C@H]1CC(F)(F)C(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H27F2NO4/c1-3-4-6-16(2)20(27)8-5-7-19-15-23(24,25)22(30)26(19)14-13-17-9-11-18(12-10-17)21(28)29/h5,8-12,16,19-20,27H,6-7,13-15H2,1-2H3,(H,28,29)/b8-5+/t16-,19-,20+/m0/s1
InChIKeyVKRHJUNZVYUCQB-ZCABCDLKSA-N
XLogP3.52
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5S)-3,3-difluoro-5-[(E,4S,5S)-4-hydroxy-5-methylnon-2-en-7-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(5S)-3,3-difluoro-5-[(E,4S,5S)-4-hydroxy-5-methylnon-2-en-7-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 118181757) is 4-[2-[(5S)-3,3-difluoro-5-[(E,4S,5S)-4-hydroxy-5-methylnon-2-en-7-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(5S)-3,3-difluoro-5-[(E,4S,5S)-4-hydroxy-5-methylnon-2-en-7-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(5S)-3,3-difluoro-5-[(E,4S,5S)-4-hydroxy-5-methylnon-2-en-7-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid is CC#CC[C@H](C)[C@H](O)/C=C/C[C@H]1CC(F)(F)C(=O)N1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(5S)-3,3-difluoro-5-[(E,4S,5S)-4-hydroxy-5-methylnon-2-en-7-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is VKRHJUNZVYUCQB-ZCABCDLKSA-N. The full InChI is InChI=1S/C23H27F2NO4/c1-3-4-6-16(2)20(27)8-5-7-19-15-23(24,25)22(30)26(19)14-13-17-9-11-18(12-10-17)21(28)29/h5,8-12,16,19-20,27H,6-7,13-15H2,1-2H3,(H,28,29)/b8-5+/t16-,19-,20+/m0/s1.
What are the key properties of 4-[2-[(5S)-3,3-difluoro-5-[(E,4S,5S)-4-hydroxy-5-methylnon-2-en-7-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(5S)-3,3-difluoro-5-[(E,4S,5S)-4-hydroxy-5-methylnon-2-en-7-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 419.47 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5S)-3,3-difluoro-5-[(E,4S,5S)-4-hydroxy-5-methylnon-2-en-7-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 118181757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).