ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate

C24H32F3NO5 — CID 69269950

IUPACethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CCC1/C(O)=C/CCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H32F3NO5/c1-2-32-23(31)13-5-3-4-6-16-28-20(14-15-22(28)30)21(29)12-8-10-18-9-7-11-19(17-18)33-24(25,26)27/h7,9,11-12,17,20,29H,2-6,8,10,13-16H2,1H3/b21-12-
InChIKeyCZHHOVSIPJBYMF-MTJSOVHGSA-N
MW471.52 g/mol
LogP5.46
Rot. Bonds13

About ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate

ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 69269950) has the molecular formula C24H32F3NO5 and a molecular weight of 471.52 g/mol. Its IUPAC name is ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID69269950
Molecular FormulaC24H32F3NO5
Molecular Weight471.52 g/mol
Exact Mass471.22
IUPAC Nameethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CCC1/C(O)=C/CCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H32F3NO5/c1-2-32-23(31)13-5-3-4-6-16-28-20(14-15-22(28)30)21(29)12-8-10-18-9-7-11-19(17-18)33-24(25,26)27/h7,9,11-12,17,20,29H,2-6,8,10,13-16H2,1H3/b21-12-
InChIKeyCZHHOVSIPJBYMF-MTJSOVHGSA-N
XLogP5.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69268429
ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
CID 86728216
ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate
CID 20801281
ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69268734
ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate
CID 20801282
ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 141126476
ethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69269978
ethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69270492
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 64503594
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
N-[[3-(trifluoromethoxy)phenyl]methyl]hexanamide
CID 118576354

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 69269950) is ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is CCOC(=O)CCCCCCN1C(=O)CCC1/C(O)=C/CCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is CZHHOVSIPJBYMF-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H32F3NO5/c1-2-32-23(31)13-5-3-4-6-16-28-20(14-15-22(28)30)21(29)12-8-10-18-9-7-11-19(17-18)33-24(25,26)27/h7,9,11-12,17,20,29H,2-6,8,10,13-16H2,1H3/b21-12-.
What are the key properties of ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 471.52 g/mol, XLogP of 5.46, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 69269950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).