7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]-4,4-difluoroheptanoic acid

C20H23F4NO5 — CID 10432990

IUPAC7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]-4,4-difluoroheptanoic acid
SMILESO=C(O)CCC(F)(F)CCCN1C(=O)OCC1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C20H23F4NO5/c21-19(22,11-9-17(27)28)10-4-12-25-15(13-30-18(25)29)7-8-16(26)20(23,24)14-5-2-1-3-6-14/h1-3,5-8,15-16,26H,4,9-13H2,(H,27,28)/b8-7+
InChIKeyNCKONMKWWOOFRL-BQYQJAHWSA-N
MW433.40 g/mol
LogP3.80
Rot. Bonds11

About 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]-4,4-difluoroheptanoic acid

7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]-4,4-difluoroheptanoic acid (PubChem CID 10432990) has the molecular formula C20H23F4NO5 and a molecular weight of 433.40 g/mol. Its IUPAC name is 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]-4,4-difluoroheptanoic acid.

Molecular Properties

Compound Name7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]-4,4-difluoroheptanoic acid
PubChem CID10432990
Molecular FormulaC20H23F4NO5
Molecular Weight433.40 g/mol
Exact Mass433.15
IUPAC Name7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]-4,4-difluoroheptanoic acid
SMILESO=C(O)CCC(F)(F)CCCN1C(=O)OCC1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C20H23F4NO5/c21-19(22,11-9-17(27)28)10-4-12-25-15(13-30-18(25)29)7-8-16(26)20(23,24)14-5-2-1-3-6-14/h1-3,5-8,15-16,26H,4,9-13H2,(H,27,28)/b8-7+
InChIKeyNCKONMKWWOOFRL-BQYQJAHWSA-N
XLogP3.80
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]-4,4-difluoroheptanoic acid?
The IUPAC name of 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]-4,4-difluoroheptanoic acid (CID 10432990) is 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]-4,4-difluoroheptanoic acid.
What is the SMILES notation for 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]-4,4-difluoroheptanoic acid?
The canonical SMILES for 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]-4,4-difluoroheptanoic acid is O=C(O)CCC(F)(F)CCCN1C(=O)OCC1/C=C/C(O)C(F)(F)c1ccccc1.
What is the InChIKey of 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]-4,4-difluoroheptanoic acid?
The InChIKey is NCKONMKWWOOFRL-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H23F4NO5/c21-19(22,11-9-17(27)28)10-4-12-25-15(13-30-18(25)29)7-8-16(26)20(23,24)14-5-2-1-3-6-14/h1-3,5-8,15-16,26H,4,9-13H2,(H,27,28)/b8-7+.
What are the key properties of 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]-4,4-difluoroheptanoic acid?
7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]-4,4-difluoroheptanoic acid has a molecular weight of 433.40 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]-4,4-difluoroheptanoic acid is sourced from PubChem (CID 10432990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).