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'}

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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).