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

C24H29F2NO4 — CID 72950590

IUPAC4-[2-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H29F2NO4/c1-3-4-5-6-7-17(2)21(28)13-12-20-16-24(25,26)23(31)27(20)15-14-18-8-10-19(11-9-18)22(29)30/h8-13,17,20-21,28H,3-4,7,14-16H2,1-2H3,(H,29,30)/b13-12+/t17-,20-,21+/m0/s1
InChIKeyQRQRHHPAUOQXPB-DIINUUSZSA-N
MW433.50 g/mol
LogP3.91
Rot. Bonds9

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

4-[2-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 72950590) has the molecular formula C24H29F2NO4 and a molecular weight of 433.50 g/mol. Its IUPAC name is 4-[2-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID72950590
Molecular FormulaC24H29F2NO4
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Name4-[2-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H29F2NO4/c1-3-4-5-6-7-17(2)21(28)13-12-20-16-24(25,26)23(31)27(20)15-14-18-8-10-19(11-9-18)22(29)30/h8-13,17,20-21,28H,3-4,7,14-16H2,1-2H3,(H,29,30)/b13-12+/t17-,20-,21+/m0/s1
InChIKeyQRQRHHPAUOQXPB-DIINUUSZSA-N
XLogP3.91
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
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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Related Compounds

4-[2-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 118160276
4-[2-[(5R)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 90026142
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949381
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
4-[2-[(5R)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 118160270
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
4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 118896701
5-[3-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118160071
methyl 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118160143
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]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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 72950590) is 4-[2-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-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,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid is CCCC#CC[C@H](C)[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,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is QRQRHHPAUOQXPB-DIINUUSZSA-N. The full InChI is InChI=1S/C24H29F2NO4/c1-3-4-5-6-7-17(2)21(28)13-12-20-16-24(25,26)23(31)27(20)15-14-18-8-10-19(11-9-18)22(29)30/h8-13,17,20-21,28H,3-4,7,14-16H2,1-2H3,(H,29,30)/b13-12+/t17-,20-,21+/m0/s1.
What are the key properties of 4-[2-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 433.50 g/mol, XLogP of 3.91, 9 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,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 72950590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).