ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate

C26H39NO5 — CID 69268734

IUPACethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1cccc(CCOC)c1
InChIInChI=1S/C26H39NO5/c1-3-32-26(30)11-6-4-5-7-17-27-23(13-15-25(27)29)12-14-24(28)20-22-10-8-9-21(19-22)16-18-31-2/h8-10,12,14,19,23-24,28H,3-7,11,13,15-18,20H2,1-2H3/t23-,24+/m0/s1
InChIKeyPYVMMIXEAVDUHT-BJKOFHAPSA-N
MW445.60 g/mol
LogP3.84
Rot. Bonds15

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

ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 69268734) has the molecular formula C26H39NO5 and a molecular weight of 445.60 g/mol. Its IUPAC name is ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID69268734
Molecular FormulaC26H39NO5
Molecular Weight445.60 g/mol
Exact Mass445.28
IUPAC Nameethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1cccc(CCOC)c1
InChIInChI=1S/C26H39NO5/c1-3-32-26(30)11-6-4-5-7-17-27-23(13-15-25(27)29)12-14-24(28)20-22-10-8-9-21(19-22)16-18-31-2/h8-10,12,14,19,23-24,28H,3-7,11,13,15-18,20H2,1-2H3/t23-,24+/m0/s1
InChIKeyPYVMMIXEAVDUHT-BJKOFHAPSA-N
XLogP3.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 69268734) is ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is CCOC(=O)CCCCCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1cccc(CCOC)c1.
What is the InChIKey of ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is PYVMMIXEAVDUHT-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H39NO5/c1-3-32-26(30)11-6-4-5-7-17-27-23(13-15-25(27)29)12-14-24(28)20-22-10-8-9-21(19-22)16-18-31-2/h8-10,12,14,19,23-24,28H,3-7,11,13,15-18,20H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 445.60 g/mol, XLogP of 3.84, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 69268734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).