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

C26H37F2NO4 — CID 72949739

IUPACmethyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCOC(=O)CCCCCCN1C(=O)C(F)(F)C[C@@H]1/C=C/[C@@H](O)[C@@H](C)CCCc1ccccc1
InChIInChI=1S/C26H37F2NO4/c1-20(11-10-14-21-12-6-5-7-13-21)23(30)17-16-22-19-26(27,28)25(32)29(22)18-9-4-3-8-15-24(31)33-2/h5-7,12-13,16-17,20,22-23,30H,3-4,8-11,14-15,18-19H2,1-2H3/b17-16+/t20-,22-,23+/m0/s1
InChIKeyJBNVNCQHQOLBKU-PEQASXHNSA-N
MW465.58 g/mol
LogP4.92
Rot. Bonds14

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

methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate (PubChem CID 72949739) has the molecular formula C26H37F2NO4 and a molecular weight of 465.58 g/mol. Its IUPAC name is methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
PubChem CID72949739
Molecular FormulaC26H37F2NO4
Molecular Weight465.58 g/mol
Exact Mass465.27
IUPAC Namemethyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCOC(=O)CCCCCCN1C(=O)C(F)(F)C[C@@H]1/C=C/[C@@H](O)[C@@H](C)CCCc1ccccc1
InChIInChI=1S/C26H37F2NO4/c1-20(11-10-14-21-12-6-5-7-13-21)23(30)17-16-22-19-26(27,28)25(32)29(22)18-9-4-3-8-15-24(31)33-2/h5-7,12-13,16-17,20,22-23,30H,3-4,8-11,14-15,18-19H2,1-2H3/b17-16+/t20-,22-,23+/m0/s1
InChIKeyJBNVNCQHQOLBKU-PEQASXHNSA-N
XLogP4.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.92
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 methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate (CID 72949739) is methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate is COC(=O)CCCCCCN1C(=O)C(F)(F)C[C@@H]1/C=C/[C@@H](O)[C@@H](C)CCCc1ccccc1.
What is the InChIKey of methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is JBNVNCQHQOLBKU-PEQASXHNSA-N. The full InChI is InChI=1S/C26H37F2NO4/c1-20(11-10-14-21-12-6-5-7-13-21)23(30)17-16-22-19-26(27,28)25(32)29(22)18-9-4-3-8-15-24(31)33-2/h5-7,12-13,16-17,20,22-23,30H,3-4,8-11,14-15,18-19H2,1-2H3/b17-16+/t20-,22-,23+/m0/s1.
What are the key properties of methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 465.58 g/mol, XLogP of 4.92, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 72949739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).