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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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).