6-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid

C26H33F2N2O5P — CID 10006957

IUPAC6-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid
SMILESO=C1N(Cc2ccccc2)C[C@H](/C=C/C(O)C(F)(F)c2ccccc2)N1CCCCCCP(=O)(O)O
InChIInChI=1S/C26H33F2N2O5P/c27-26(28,22-13-7-4-8-14-22)24(31)16-15-23-20-29(19-21-11-5-3-6-12-21)25(32)30(23)17-9-1-2-10-18-36(33,34)35/h3-8,11-16,23-24,31H,1-2,9-10,17-20H2,(H2,33,34,35)/b16-15+/t23-,24?/m0/s1
InChIKeyCHGOMBXOBZYXER-ZFRPQTKASA-N
MW522.53 g/mol
LogP4.74
Rot. Bonds13

About 6-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid

6-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid (PubChem CID 10006957) has the molecular formula C26H33F2N2O5P and a molecular weight of 522.53 g/mol. Its IUPAC name is 6-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid.

Molecular Properties

Compound Name6-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid
PubChem CID10006957
Molecular FormulaC26H33F2N2O5P
Molecular Weight522.53 g/mol
Exact Mass522.21
IUPAC Name6-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid
SMILESO=C1N(Cc2ccccc2)C[C@H](/C=C/C(O)C(F)(F)c2ccccc2)N1CCCCCCP(=O)(O)O
InChIInChI=1S/C26H33F2N2O5P/c27-26(28,22-13-7-4-8-14-22)24(31)16-15-23-20-29(19-21-11-5-3-6-12-21)25(32)30(23)17-9-1-2-10-18-36(33,34)35/h3-8,11-16,23-24,31H,1-2,9-10,17-20H2,(H2,33,34,35)/b16-15+/t23-,24?/m0/s1
InChIKeyCHGOMBXOBZYXER-ZFRPQTKASA-N
XLogP4.74
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid?
The IUPAC name of 6-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid (CID 10006957) is 6-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid.
What is the SMILES notation for 6-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid?
The canonical SMILES for 6-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid is O=C1N(Cc2ccccc2)C[C@H](/C=C/C(O)C(F)(F)c2ccccc2)N1CCCCCCP(=O)(O)O.
What is the InChIKey of 6-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid?
The InChIKey is CHGOMBXOBZYXER-ZFRPQTKASA-N. The full InChI is InChI=1S/C26H33F2N2O5P/c27-26(28,22-13-7-4-8-14-22)24(31)16-15-23-20-29(19-21-11-5-3-6-12-21)25(32)30(23)17-9-1-2-10-18-36(33,34)35/h3-8,11-16,23-24,31H,1-2,9-10,17-20H2,(H2,33,34,35)/b16-15+/t23-,24?/m0/s1.
What are the key properties of 6-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid?
6-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid has a molecular weight of 522.53 g/mol, XLogP of 4.74, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid is sourced from PubChem (CID 10006957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).