(5R)-1-butyl-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one;4-[2-[(2S)-2-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid;(5R)-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-oxoprop-1-enyl]-1-propylpyrrolidin-2-one

C70H78F3N3O11S — CID 158214358

IUPAC(5R)-1-butyl-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one;4-[2-[(2S)-2-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid;(5R)-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-oxoprop-1-enyl]-1-propylpyrrolidin-2-one
SMILESCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(Oc2cccc(F)c2)c1.CCCN1C(=O)CC[C@@H]1/C=C/C(=O)c1cccc(Oc2cccc(F)c2)c1.O=C(O)CCCSCCN1C(=O)CC[C@@H]1CCC(O)c1cccc(Oc2cccc(F)c2)c1
InChIInChI=1S/C25H30FNO5S.C23H26FNO3.C22H22FNO3/c26-19-5-2-7-22(17-19)32-21-6-1-4-18(16-21)23(28)11-9-20-10-12-24(29)27(20)13-15-33-14-3-8-25(30)31;1-2-3-14-25-19(11-13-23(25)27)10-12-22(26)17-6-4-8-20(15-17)28-21-9-5-7-18(24)16-21;1-2-13-24-18(10-12-22(24)26)9-11-21(25)16-5-3-7-19(14-16)27-20-8-4-6-17(23)15-20/h1-2,4-7,16-17,20,23,28H,3,8-15H2,(H,30,31);4-10,12,15-16,19,22,26H,2-3,11,13-14H2,1H3;3-9,11,14-15,18H,2,10,12-13H2,1H3/b;12-10+;11-9+/t20-,23?;19-,22?;18-/m000/s1
InChIKeyGCLPCMWLTDBYRX-SJHSVTHPSA-N
MW1226.46 g/mol
LogP14.78
Rot. Bonds28

About (5R)-1-butyl-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one;4-[2-[(2S)-2-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid;(5R)-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-oxoprop-1-enyl]-1-propylpyrrolidin-2-one

(5R)-1-butyl-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one;4-[2-[(2S)-2-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid;(5R)-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-oxoprop-1-enyl]-1-propylpyrrolidin-2-one (PubChem CID 158214358) has the molecular formula C70H78F3N3O11S and a molecular weight of 1226.46 g/mol. Its IUPAC name is (5R)-1-butyl-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one;4-[2-[(2S)-2-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid;(5R)-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-oxoprop-1-enyl]-1-propylpyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-1-butyl-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one;4-[2-[(2S)-2-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid;(5R)-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-oxoprop-1-enyl]-1-propylpyrrolidin-2-one
PubChem CID158214358
Molecular FormulaC70H78F3N3O11S
Molecular Weight1226.46 g/mol
Exact Mass1225.53
IUPAC Name(5R)-1-butyl-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one;4-[2-[(2S)-2-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid;(5R)-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-oxoprop-1-enyl]-1-propylpyrrolidin-2-one
SMILESCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(Oc2cccc(F)c2)c1.CCCN1C(=O)CC[C@@H]1/C=C/C(=O)c1cccc(Oc2cccc(F)c2)c1.O=C(O)CCCSCCN1C(=O)CC[C@@H]1CCC(O)c1cccc(Oc2cccc(F)c2)c1
InChIInChI=1S/C25H30FNO5S.C23H26FNO3.C22H22FNO3/c26-19-5-2-7-22(17-19)32-21-6-1-4-18(16-21)23(28)11-9-20-10-12-24(29)27(20)13-15-33-14-3-8-25(30)31;1-2-3-14-25-19(11-13-23(25)27)10-12-22(26)17-6-4-8-20(15-17)28-21-9-5-7-18(24)16-21;1-2-13-24-18(10-12-22(24)26)9-11-21(25)16-5-3-7-19(14-16)27-20-8-4-6-17(23)15-20/h1-2,4-7,16-17,20,23,28H,3,8-15H2,(H,30,31);4-10,12,15-16,19,22,26H,2-3,11,13-14H2,1H3;3-9,11,14-15,18H,2,10,12-13H2,1H3/b;12-10+;11-9+/t20-,23?;19-,22?;18-/m000/s1
InChIKeyGCLPCMWLTDBYRX-SJHSVTHPSA-N
XLogP14.78
TPSA183.45 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.46
LogP ≤ 514.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5R)-1-butyl-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one;4-[2-[(2S)-2-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid;(5R)-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-oxoprop-1-enyl]-1-propylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-5-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-1-propylpyrrolidin-2-one
CID 59985000
7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91209252
CID 159806787
CID 159806787
7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10134349
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 56834112
4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 91478969
4-[2-[(2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 69340802
butyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 56834118
7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91289837
4-[2-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
CID 58770096
3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid
CID 58770083
4-[2-[(2R)-2-[(E,3S)-4-(4-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 10135142

Frequently Asked Questions

What is the IUPAC name of (5R)-1-butyl-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one;4-[2-[(2S)-2-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid;(5R)-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-oxoprop-1-enyl]-1-propylpyrrolidin-2-one?
The IUPAC name of (5R)-1-butyl-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one;4-[2-[(2S)-2-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid;(5R)-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-oxoprop-1-enyl]-1-propylpyrrolidin-2-one (CID 158214358) is (5R)-1-butyl-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one;4-[2-[(2S)-2-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid;(5R)-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-oxoprop-1-enyl]-1-propylpyrrolidin-2-one.
What is the SMILES notation for (5R)-1-butyl-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one;4-[2-[(2S)-2-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid;(5R)-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-oxoprop-1-enyl]-1-propylpyrrolidin-2-one?
The canonical SMILES for (5R)-1-butyl-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one;4-[2-[(2S)-2-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid;(5R)-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-oxoprop-1-enyl]-1-propylpyrrolidin-2-one is CCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(Oc2cccc(F)c2)c1.CCCN1C(=O)CC[C@@H]1/C=C/C(=O)c1cccc(Oc2cccc(F)c2)c1.O=C(O)CCCSCCN1C(=O)CC[C@@H]1CCC(O)c1cccc(Oc2cccc(F)c2)c1.
What is the InChIKey of (5R)-1-butyl-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one;4-[2-[(2S)-2-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid;(5R)-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-oxoprop-1-enyl]-1-propylpyrrolidin-2-one?
The InChIKey is GCLPCMWLTDBYRX-SJHSVTHPSA-N. The full InChI is InChI=1S/C25H30FNO5S.C23H26FNO3.C22H22FNO3/c26-19-5-2-7-22(17-19)32-21-6-1-4-18(16-21)23(28)11-9-20-10-12-24(29)27(20)13-15-33-14-3-8-25(30)31;1-2-3-14-25-19(11-13-23(25)27)10-12-22(26)17-6-4-8-20(15-17)28-21-9-5-7-18(24)16-21;1-2-13-24-18(10-12-22(24)26)9-11-21(25)16-5-3-7-19(14-16)27-20-8-4-6-17(23)15-20/h1-2,4-7,16-17,20,23,28H,3,8-15H2,(H,30,31);4-10,12,15-16,19,22,26H,2-3,11,13-14H2,1H3;3-9,11,14-15,18H,2,10,12-13H2,1H3/b;12-10+;11-9+/t20-,23?;19-,22?;18-/m000/s1.
What are the key properties of (5R)-1-butyl-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one;4-[2-[(2S)-2-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid;(5R)-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-oxoprop-1-enyl]-1-propylpyrrolidin-2-one?
(5R)-1-butyl-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one;4-[2-[(2S)-2-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid;(5R)-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-oxoprop-1-enyl]-1-propylpyrrolidin-2-one has a molecular weight of 1226.46 g/mol, XLogP of 14.78, 28 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-butyl-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one;4-[2-[(2S)-2-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid;(5R)-5-[(E)-3-[3-(3-fluorophenoxy)phenyl]-3-oxoprop-1-enyl]-1-propylpyrrolidin-2-one is sourced from PubChem (CID 158214358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).