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

C26H30F2N2O5 — CID 73086962

IUPAC2-[4-[3-benzyl-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]butoxy]acetic acid
SMILESO=C(O)COCCCCN1C(=O)N(Cc2ccccc2)CC1C=CC(O)C(F)(F)c1ccccc1
InChIInChI=1S/C26H30F2N2O5/c27-26(28,21-11-5-2-6-12-21)23(31)14-13-22-18-29(17-20-9-3-1-4-10-20)25(34)30(22)15-7-8-16-35-19-24(32)33/h1-6,9-14,22-23,31H,7-8,15-19H2,(H,32,33)
InChIKeyGDQROIFHQGPTAJ-UHFFFAOYSA-N
MW488.53 g/mol
LogP3.88
Rot. Bonds13

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

2-[4-[3-benzyl-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]butoxy]acetic acid (PubChem CID 73086962) has the molecular formula C26H30F2N2O5 and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[4-[3-benzyl-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-benzyl-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]butoxy]acetic acid
PubChem CID73086962
Molecular FormulaC26H30F2N2O5
Molecular Weight488.53 g/mol
Exact Mass488.21
IUPAC Name2-[4-[3-benzyl-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]butoxy]acetic acid
SMILESO=C(O)COCCCCN1C(=O)N(Cc2ccccc2)CC1C=CC(O)C(F)(F)c1ccccc1
InChIInChI=1S/C26H30F2N2O5/c27-26(28,21-11-5-2-6-12-21)23(31)14-13-22-18-29(17-20-9-3-1-4-10-20)25(34)30(22)15-7-8-16-35-19-24(32)33/h1-6,9-14,22-23,31H,7-8,15-19H2,(H,32,33)
InChIKeyGDQROIFHQGPTAJ-UHFFFAOYSA-N
XLogP3.88
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.88
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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Related Compounds

7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid
CID 11755156
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
4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate
CID 90787596
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
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
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
6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid
CID 10074138
5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
CID 70496016
(6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one
CID 11464654
(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-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 11259326
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 2-[4-[3-benzyl-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]butoxy]acetic acid?
The IUPAC name of 2-[4-[3-benzyl-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]butoxy]acetic acid (CID 73086962) is 2-[4-[3-benzyl-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-benzyl-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]butoxy]acetic acid?
The canonical SMILES for 2-[4-[3-benzyl-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]butoxy]acetic acid is O=C(O)COCCCCN1C(=O)N(Cc2ccccc2)CC1C=CC(O)C(F)(F)c1ccccc1.
What is the InChIKey of 2-[4-[3-benzyl-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]butoxy]acetic acid?
The InChIKey is GDQROIFHQGPTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O5/c27-26(28,21-11-5-2-6-12-21)23(31)14-13-22-18-29(17-20-9-3-1-4-10-20)25(34)30(22)15-7-8-16-35-19-24(32)33/h1-6,9-14,22-23,31H,7-8,15-19H2,(H,32,33).
What are the key properties of 2-[4-[3-benzyl-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]butoxy]acetic acid?
2-[4-[3-benzyl-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]butoxy]acetic acid has a molecular weight of 488.53 g/mol, XLogP of 3.88, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-benzyl-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]butoxy]acetic acid is sourced from PubChem (CID 73086962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).