ethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate

C23H31F2NO4 — CID 57392193

IUPACethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1ccccc1
InChIInChI=1S/C23H31F2NO4/c1-2-30-22(29)12-8-3-4-9-17-26-19(14-16-21(26)28)13-15-20(27)23(24,25)18-10-6-5-7-11-18/h5-7,10-11,13,15,19-20,27H,2-4,8-9,12,14,16-17H2,1H3/b15-13+/t19-,20+/m0/s1
InChIKeySGRNLJLJXBPJCJ-VIDFKJSCSA-N
MW423.50 g/mol
LogP4.20
Rot. Bonds12

About ethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate

ethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 57392193) has the molecular formula C23H31F2NO4 and a molecular weight of 423.50 g/mol. Its IUPAC name is ethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID57392193
Molecular FormulaC23H31F2NO4
Molecular Weight423.50 g/mol
Exact Mass423.22
IUPAC Nameethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1ccccc1
InChIInChI=1S/C23H31F2NO4/c1-2-30-22(29)12-8-3-4-9-17-26-19(14-16-21(26)28)13-15-20(27)23(24,25)18-10-6-5-7-11-18/h5-7,10-11,13,15,19-20,27H,2-4,8-9,12,14,16-17H2,1H3/b15-13+/t19-,20+/m0/s1
InChIKeySGRNLJLJXBPJCJ-VIDFKJSCSA-N
XLogP4.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 57392193) is ethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is CCOC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1ccccc1.
What is the InChIKey of ethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is SGRNLJLJXBPJCJ-VIDFKJSCSA-N. The full InChI is InChI=1S/C23H31F2NO4/c1-2-30-22(29)12-8-3-4-9-17-26-19(14-16-21(26)28)13-15-20(27)23(24,25)18-10-6-5-7-11-18/h5-7,10-11,13,15,19-20,27H,2-4,8-9,12,14,16-17H2,1H3/b15-13+/t19-,20+/m0/s1.
What are the key properties of ethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
ethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 423.50 g/mol, XLogP of 4.20, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 57392193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).