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

C25H37NO5 — CID 69268429

IUPACethyl 7-[2-[(Z)-1-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CCC1/C(O)=C/CCc1cccc(COC)c1
InChIInChI=1S/C25H37NO5/c1-3-31-25(29)14-6-4-5-7-17-26-22(15-16-24(26)28)23(27)13-9-11-20-10-8-12-21(18-20)19-30-2/h8,10,12-13,18,22,27H,3-7,9,11,14-17,19H2,1-2H3/b23-13-
InChIKeyGPFDQHLMMOZFHS-QRVIBDJDSA-N
MW431.57 g/mol
LogP4.71
Rot. Bonds14

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

ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 69268429) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[2-[(Z)-1-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID69268429
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Nameethyl 7-[2-[(Z)-1-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CCC1/C(O)=C/CCc1cccc(COC)c1
InChIInChI=1S/C25H37NO5/c1-3-31-25(29)14-6-4-5-7-17-26-22(15-16-24(26)28)23(27)13-9-11-20-10-8-12-21(18-20)19-30-2/h8,10,12-13,18,22,27H,3-7,9,11,14-17,19H2,1-2H3/b23-13-
InChIKeyGPFDQHLMMOZFHS-QRVIBDJDSA-N
XLogP4.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.71
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'}

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

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Related Compounds

ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69269950
7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid
CID 70611188
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 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69270492
ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate
CID 20801281
7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 11464268
5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90693102
1-heptyl-5-[(E)-4-[3-(methoxymethyl)phenyl]but-1-enyl]pyrrolidine-2-thione
CID 142208434

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 69268429) is ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is CCOC(=O)CCCCCCN1C(=O)CCC1/C(O)=C/CCc1cccc(COC)c1.
What is the InChIKey of ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is GPFDQHLMMOZFHS-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H37NO5/c1-3-31-25(29)14-6-4-5-7-17-26-22(15-16-24(26)28)23(27)13-9-11-20-10-8-12-21(18-20)19-30-2/h8,10,12-13,18,22,27H,3-7,9,11,14-17,19H2,1-2H3/b23-13-.
What are the key properties of ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 431.57 g/mol, XLogP of 4.71, 14 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-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 69268429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).