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

C27H32F2N2O5 — CID 10097571

IUPAC2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butoxy]propanoic acid
SMILESCC(OCCCCN1C(=O)N(Cc2ccccc2)C[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1)C(=O)O
InChIInChI=1S/C27H32F2N2O5/c1-20(25(33)34)36-17-9-8-16-31-23(19-30(26(31)35)18-21-10-4-2-5-11-21)14-15-24(32)27(28,29)22-12-6-3-7-13-22/h2-7,10-15,20,23-24,32H,8-9,16-19H2,1H3,(H,33,34)/b15-14+/t20?,23-,24?/m0/s1
InChIKeyPYZMCDNRWPJHEI-JSKUJGGOSA-N
MW502.56 g/mol
LogP4.27
Rot. Bonds13

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

2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butoxy]propanoic acid (PubChem CID 10097571) has the molecular formula C27H32F2N2O5 and a molecular weight of 502.56 g/mol. Its IUPAC name is 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butoxy]propanoic acid
PubChem CID10097571
Molecular FormulaC27H32F2N2O5
Molecular Weight502.56 g/mol
Exact Mass502.23
IUPAC Name2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butoxy]propanoic acid
SMILESCC(OCCCCN1C(=O)N(Cc2ccccc2)C[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1)C(=O)O
InChIInChI=1S/C27H32F2N2O5/c1-20(25(33)34)36-17-9-8-16-31-23(19-30(26(31)35)18-21-10-4-2-5-11-21)14-15-24(32)27(28,29)22-12-6-3-7-13-22/h2-7,10-15,20,23-24,32H,8-9,16-19H2,1H3,(H,33,34)/b15-14+/t20?,23-,24?/m0/s1
InChIKeyPYZMCDNRWPJHEI-JSKUJGGOSA-N
XLogP4.27
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
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 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butoxy]propanoic acid?
The IUPAC name of 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butoxy]propanoic acid (CID 10097571) is 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butoxy]propanoic acid?
The canonical SMILES for 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butoxy]propanoic acid is CC(OCCCCN1C(=O)N(Cc2ccccc2)C[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butoxy]propanoic acid?
The InChIKey is PYZMCDNRWPJHEI-JSKUJGGOSA-N. The full InChI is InChI=1S/C27H32F2N2O5/c1-20(25(33)34)36-17-9-8-16-31-23(19-30(26(31)35)18-21-10-4-2-5-11-21)14-15-24(32)27(28,29)22-12-6-3-7-13-22/h2-7,10-15,20,23-24,32H,8-9,16-19H2,1H3,(H,33,34)/b15-14+/t20?,23-,24?/m0/s1.
What are the key properties of 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butoxy]propanoic acid?
2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butoxy]propanoic acid has a molecular weight of 502.56 g/mol, XLogP of 4.27, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butoxy]propanoic acid is sourced from PubChem (CID 10097571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).