4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]-1,3-oxazolidin-2-one

C23H23F2N5O3 — CID 10004152

IUPAC4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]-1,3-oxazolidin-2-one
SMILESO=C1OCC(/C=C/C(O)C(F)(F)c2ccccc2)N1CCCc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C23H23F2N5O3/c24-23(25,18-6-2-1-3-7-18)20(31)13-12-19-15-33-22(32)30(19)14-4-5-16-8-10-17(11-9-16)21-26-28-29-27-21/h1-3,6-13,19-20,31H,4-5,14-15H2,(H,26,27,28,29)/b13-12+
InChIKeyDROOYOAUQYKROA-OUKQBFOZSA-N
MW455.47 g/mol
LogP3.33
Rot. Bonds9

About 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]-1,3-oxazolidin-2-one

4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]-1,3-oxazolidin-2-one (PubChem CID 10004152) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]-1,3-oxazolidin-2-one
PubChem CID10004152
Molecular FormulaC23H23F2N5O3
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]-1,3-oxazolidin-2-one
SMILESO=C1OCC(/C=C/C(O)C(F)(F)c2ccccc2)N1CCCc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C23H23F2N5O3/c24-23(25,18-6-2-1-3-7-18)20(31)13-12-19-15-33-22(32)30(19)14-4-5-16-8-10-17(11-9-16)21-26-28-29-27-21/h1-3,6-13,19-20,31H,4-5,14-15H2,(H,26,27,28,29)/b13-12+
InChIKeyDROOYOAUQYKROA-OUKQBFOZSA-N
XLogP3.33
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[6-(2H-tetrazol-5-yl)hex-4-ynyl]-1,3-oxazolidin-2-one
CID 10251388
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
5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
CID 70496016
5-[3-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid
CID 68916982
(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
methyl 4-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]benzoate
CID 76650562
5-[3-[(4R)-4-[(E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylic acid
CID 11282758
2-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-1,3-thiazole-5-carboxylic acid
CID 76650572
7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid
CID 11755156
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
2-[4-[3-benzyl-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]butoxy]acetic acid
CID 73086962

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]-1,3-oxazolidin-2-one (CID 10004152) is 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]-1,3-oxazolidin-2-one is O=C1OCC(/C=C/C(O)C(F)(F)c2ccccc2)N1CCCc1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]-1,3-oxazolidin-2-one?
The InChIKey is DROOYOAUQYKROA-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c24-23(25,18-6-2-1-3-7-18)20(31)13-12-19-15-33-22(32)30(19)14-4-5-16-8-10-17(11-9-16)21-26-28-29-27-21/h1-3,6-13,19-20,31H,4-5,14-15H2,(H,26,27,28,29)/b13-12+.
What are the key properties of 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]-1,3-oxazolidin-2-one?
4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]-1,3-oxazolidin-2-one has a molecular weight of 455.47 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10004152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).