4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid

C26H25F2NO4 — CID 72950756

IUPAC4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)C(F)(F)C[C@@H]2/C=C/[C@@H](O)CCC#Cc2ccccc2)cc1
InChIInChI=1S/C26H25F2NO4/c27-26(28)18-22(14-15-23(30)9-5-4-8-19-6-2-1-3-7-19)29(25(26)33)17-16-20-10-12-21(13-11-20)24(31)32/h1-3,6-7,10-15,22-23,30H,5,9,16-18H2,(H,31,32)/b15-14+/t22-,23-/m0/s1
InChIKeyCQOSGTHOLIIXJE-PNVKXUSSSA-N
MW453.49 g/mol
LogP3.91
Rot. Bonds8

About 4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 72950756) has the molecular formula C26H25F2NO4 and a molecular weight of 453.49 g/mol. Its IUPAC name is 4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID72950756
Molecular FormulaC26H25F2NO4
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)C(F)(F)C[C@@H]2/C=C/[C@@H](O)CCC#Cc2ccccc2)cc1
InChIInChI=1S/C26H25F2NO4/c27-26(28)18-22(14-15-23(30)9-5-4-8-19-6-2-1-3-7-19)29(25(26)33)17-16-20-10-12-21(13-11-20)24(31)32/h1-3,6-7,10-15,22-23,30H,5,9,16-18H2,(H,31,32)/b15-14+/t22-,23-/m0/s1
InChIKeyCQOSGTHOLIIXJE-PNVKXUSSSA-N
XLogP3.91
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.91
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-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 72950756) is 4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2C(=O)C(F)(F)C[C@@H]2/C=C/[C@@H](O)CCC#Cc2ccccc2)cc1.
What is the InChIKey of 4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is CQOSGTHOLIIXJE-PNVKXUSSSA-N. The full InChI is InChI=1S/C26H25F2NO4/c27-26(28)18-22(14-15-23(30)9-5-4-8-19-6-2-1-3-7-19)29(25(26)33)17-16-20-10-12-21(13-11-20)24(31)32/h1-3,6-7,10-15,22-23,30H,5,9,16-18H2,(H,31,32)/b15-14+/t22-,23-/m0/s1.
What are the key properties of 4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 453.49 g/mol, XLogP of 3.91, 8 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-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 72950756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).