7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid

C27H32F2N2O4 — CID 11755156

IUPAC7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)N(Cc2ccccc2)C[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C27H32F2N2O4/c28-27(29,22-13-7-4-8-14-22)24(32)17-16-23-20-30(19-21-11-5-3-6-12-21)26(35)31(23)18-10-2-1-9-15-25(33)34/h3-8,11-14,16-17,23-24,32H,1-2,9-10,15,18-20H2,(H,33,34)/b17-16+/t23-,24?/m0/s1
InChIKeyHTMWYDUJDIDBJQ-DYDCLWMBSA-N
MW486.56 g/mol
LogP5.04
Rot. Bonds13

About 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid

7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid (PubChem CID 11755156) has the molecular formula C27H32F2N2O4 and a molecular weight of 486.56 g/mol. Its IUPAC name is 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid
PubChem CID11755156
Molecular FormulaC27H32F2N2O4
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)N(Cc2ccccc2)C[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C27H32F2N2O4/c28-27(29,22-13-7-4-8-14-22)24(32)17-16-23-20-30(19-21-11-5-3-6-12-21)26(35)31(23)18-10-2-1-9-15-25(33)34/h3-8,11-14,16-17,23-24,32H,1-2,9-10,15,18-20H2,(H,33,34)/b17-16+/t23-,24?/m0/s1
InChIKeyHTMWYDUJDIDBJQ-DYDCLWMBSA-N
XLogP5.04
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-benzyl-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]butoxy]acetic acid
CID 73086962
2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid
CID 10481733
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
7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 11259326
6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid
CID 10074138
3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propoxy]propanoic acid
CID 10431996
(E)-7-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid
CID 11453045
7-[(4R)-4-[(3R)-4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid
CID 68991970
3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid
CID 11743461
4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate
CID 90787596
7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91560178
3-[5-[[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid
CID 10365678

Frequently Asked Questions

What is the IUPAC name of 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid (CID 11755156) is 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)N(Cc2ccccc2)C[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1.
What is the InChIKey of 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid?
The InChIKey is HTMWYDUJDIDBJQ-DYDCLWMBSA-N. The full InChI is InChI=1S/C27H32F2N2O4/c28-27(29,22-13-7-4-8-14-22)24(32)17-16-23-20-30(19-21-11-5-3-6-12-21)26(35)31(23)18-10-2-1-9-15-25(33)34/h3-8,11-14,16-17,23-24,32H,1-2,9-10,15,18-20H2,(H,33,34)/b17-16+/t23-,24?/m0/s1.
What are the key properties of 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid?
7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid has a molecular weight of 486.56 g/mol, XLogP of 5.04, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid is sourced from PubChem (CID 11755156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).