7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid

C24H33F2NO4 — CID 72950260

IUPAC7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)C(F)(F)C[C@@H]1/C=C/[C@@H](O)CCCCc1ccccc1
InChIInChI=1S/C24H33F2NO4/c25-24(26)18-20(27(23(24)31)17-9-2-1-6-14-22(29)30)15-16-21(28)13-8-7-12-19-10-4-3-5-11-19/h3-5,10-11,15-16,20-21,28H,1-2,6-9,12-14,17-18H2,(H,29,30)/b16-15+/t20-,21-/m0/s1
InChIKeyBBUZBTBHUCTEBZ-KUOZIZRBSA-N
MW437.53 g/mol
LogP4.59
Rot. Bonds14

About 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid

7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 72950260) has the molecular formula C24H33F2NO4 and a molecular weight of 437.53 g/mol. Its IUPAC name is 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID72950260
Molecular FormulaC24H33F2NO4
Molecular Weight437.53 g/mol
Exact Mass437.24
IUPAC Name7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)C(F)(F)C[C@@H]1/C=C/[C@@H](O)CCCCc1ccccc1
InChIInChI=1S/C24H33F2NO4/c25-24(26)18-20(27(23(24)31)17-9-2-1-6-14-22(29)30)15-16-21(28)13-8-7-12-19-10-4-3-5-11-19/h3-5,10-11,15-16,20-21,28H,1-2,6-9,12-14,17-18H2,(H,29,30)/b16-15+/t20-,21-/m0/s1
InChIKeyBBUZBTBHUCTEBZ-KUOZIZRBSA-N
XLogP4.59
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.59
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 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid (CID 72950260) is 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)C(F)(F)C[C@@H]1/C=C/[C@@H](O)CCCCc1ccccc1.
What is the InChIKey of 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is BBUZBTBHUCTEBZ-KUOZIZRBSA-N. The full InChI is InChI=1S/C24H33F2NO4/c25-24(26)18-20(27(23(24)31)17-9-2-1-6-14-22(29)30)15-16-21(28)13-8-7-12-19-10-4-3-5-11-19/h3-5,10-11,15-16,20-21,28H,1-2,6-9,12-14,17-18H2,(H,29,30)/b16-15+/t20-,21-/m0/s1.
What are the key properties of 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 437.53 g/mol, XLogP of 4.59, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 72950260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).