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

C20H29F2N2O5P — CID 10321336

IUPAC6-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]hexylphosphonic acid
SMILESCN1C[C@H](/C=C/C(O)C(F)(F)c2ccccc2)N(CCCCCCP(=O)(O)O)C1=O
InChIInChI=1S/C20H29F2N2O5P/c1-23-15-17(11-12-18(25)20(21,22)16-9-5-4-6-10-16)24(19(23)26)13-7-2-3-8-14-30(27,28)29/h4-6,9-12,17-18,25H,2-3,7-8,13-15H2,1H3,(H2,27,28,29)/b12-11+/t17-,18?/m0/s1
InChIKeyZDIUEEAXHMFDJG-ZOVTXPBASA-N
MW446.43 g/mol
LogP3.17
Rot. Bonds11

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

6-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]hexylphosphonic acid (PubChem CID 10321336) has the molecular formula C20H29F2N2O5P and a molecular weight of 446.43 g/mol. Its IUPAC name is 6-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]hexylphosphonic acid.

Molecular Properties

Compound Name6-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]hexylphosphonic acid
PubChem CID10321336
Molecular FormulaC20H29F2N2O5P
Molecular Weight446.43 g/mol
Exact Mass446.18
IUPAC Name6-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]hexylphosphonic acid
SMILESCN1C[C@H](/C=C/C(O)C(F)(F)c2ccccc2)N(CCCCCCP(=O)(O)O)C1=O
InChIInChI=1S/C20H29F2N2O5P/c1-23-15-17(11-12-18(25)20(21,22)16-9-5-4-6-10-16)24(19(23)26)13-7-2-3-8-14-30(27,28)29/h4-6,9-12,17-18,25H,2-3,7-8,13-15H2,1H3,(H2,27,28,29)/b12-11+/t17-,18?/m0/s1
InChIKeyZDIUEEAXHMFDJG-ZOVTXPBASA-N
XLogP3.17
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.17
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)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]hexylphosphonic acid?
The IUPAC name of 6-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]hexylphosphonic acid (CID 10321336) is 6-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]hexylphosphonic acid.
What is the SMILES notation for 6-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]hexylphosphonic acid?
The canonical SMILES for 6-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]hexylphosphonic acid is CN1C[C@H](/C=C/C(O)C(F)(F)c2ccccc2)N(CCCCCCP(=O)(O)O)C1=O.
What is the InChIKey of 6-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]hexylphosphonic acid?
The InChIKey is ZDIUEEAXHMFDJG-ZOVTXPBASA-N. The full InChI is InChI=1S/C20H29F2N2O5P/c1-23-15-17(11-12-18(25)20(21,22)16-9-5-4-6-10-16)24(19(23)26)13-7-2-3-8-14-30(27,28)29/h4-6,9-12,17-18,25H,2-3,7-8,13-15H2,1H3,(H2,27,28,29)/b12-11+/t17-,18?/m0/s1.
What are the key properties of 6-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]hexylphosphonic acid?
6-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]hexylphosphonic acid has a molecular weight of 446.43 g/mol, XLogP of 3.17, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]hexylphosphonic acid is sourced from PubChem (CID 10321336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).