7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenoxyhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid

C24H33F2NO5 — CID 118160417

IUPAC7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenoxyhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESC[C@@H](CCOc1ccccc1)[C@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C24H33F2NO5/c1-18(14-16-32-20-9-5-4-6-10-20)21(28)13-12-19-17-24(25,26)23(31)27(19)15-8-3-2-7-11-22(29)30/h4-6,9-10,12-13,18-19,21,28H,2-3,7-8,11,14-17H2,1H3,(H,29,30)/t18-,19-,21+/m0/s1
InChIKeyVGDJVPJAXQSABY-IRFCIJBXSA-N
MW453.53 g/mol
LogP4.28
Rot. Bonds14

About 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenoxyhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid

7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenoxyhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 118160417) has the molecular formula C24H33F2NO5 and a molecular weight of 453.53 g/mol. Its IUPAC name is 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenoxyhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenoxyhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID118160417
Molecular FormulaC24H33F2NO5
Molecular Weight453.53 g/mol
Exact Mass453.23
IUPAC Name7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenoxyhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESC[C@@H](CCOc1ccccc1)[C@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C24H33F2NO5/c1-18(14-16-32-20-9-5-4-6-10-20)21(28)13-12-19-17-24(25,26)23(31)27(19)15-8-3-2-7-11-22(29)30/h4-6,9-10,12-13,18-19,21,28H,2-3,7-8,11,14-17H2,1H3,(H,29,30)/t18-,19-,21+/m0/s1
InChIKeyVGDJVPJAXQSABY-IRFCIJBXSA-N
XLogP4.28
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 118160329
7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 118160061
7-[(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72949916
methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 118160442
methyl 7-[(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 160570449
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949739
7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid
CID 118160184
7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 122598059
7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide
CID 118160335
7-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide
CID 118160331
[5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] hydrogen carbonate
CID 122598015
methyl 7-[3,3-difluoro-5-(3-hydroxy-4-methyloct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
CID 123839401

Frequently Asked Questions

What is the IUPAC name of 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenoxyhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenoxyhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid (CID 118160417) is 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenoxyhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenoxyhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenoxyhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid is C[C@@H](CCOc1ccccc1)[C@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenoxyhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is VGDJVPJAXQSABY-IRFCIJBXSA-N. The full InChI is InChI=1S/C24H33F2NO5/c1-18(14-16-32-20-9-5-4-6-10-20)21(28)13-12-19-17-24(25,26)23(31)27(19)15-8-3-2-7-11-22(29)30/h4-6,9-10,12-13,18-19,21,28H,2-3,7-8,11,14-17H2,1H3,(H,29,30)/t18-,19-,21+/m0/s1.
What are the key properties of 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenoxyhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenoxyhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 453.53 g/mol, XLogP of 4.28, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-6-phenoxyhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 118160417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).