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

C20H21F2N5O3 — CID 10251388

IUPAC4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[6-(2H-tetrazol-5-yl)hex-4-ynyl]-1,3-oxazolidin-2-one
SMILESO=C1OCC(/C=C/C(O)C(F)(F)c2ccccc2)N1CCCC#CCc1nn[nH]n1
InChIInChI=1S/C20H21F2N5O3/c21-20(22,15-8-4-3-5-9-15)17(28)12-11-16-14-30-19(29)27(16)13-7-2-1-6-10-18-23-25-26-24-18/h3-5,8-9,11-12,16-17,28H,2,7,10,13-14H2,(H,23,24,25,26)/b12-11+
InChIKeyYAFYXUKUMPCGRY-VAWYXSNFSA-N
MW417.42 g/mol
LogP2.06
Rot. Bonds8

About 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

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 (PubChem CID 10251388) has the molecular formula C20H21F2N5O3 and a molecular weight of 417.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[6-(2H-tetrazol-5-yl)hex-4-ynyl]-1,3-oxazolidin-2-one
PubChem CID10251388
Molecular FormulaC20H21F2N5O3
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC Name4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[6-(2H-tetrazol-5-yl)hex-4-ynyl]-1,3-oxazolidin-2-one
SMILESO=C1OCC(/C=C/C(O)C(F)(F)c2ccccc2)N1CCCC#CCc1nn[nH]n1
InChIInChI=1S/C20H21F2N5O3/c21-20(22,15-8-4-3-5-9-15)17(28)12-11-16-14-30-19(29)27(16)13-7-2-1-6-10-18-23-25-26-24-18/h3-5,8-9,11-12,16-17,28H,2,7,10,13-14H2,(H,23,24,25,26)/b12-11+
InChIKeyYAFYXUKUMPCGRY-VAWYXSNFSA-N
XLogP2.06
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
(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
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
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
4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate
CID 90787596
7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid
CID 11755156
(7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one
CID 58828575
4-[2-[(4R)-4-[(3R)-4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid
CID 68908462
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1OCC(/C=C/C(O)C(F)(F)c2ccccc2)N1CCCC#CCc1nn[nH]n1.
What is the InChIKey of 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?
The InChIKey is YAFYXUKUMPCGRY-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H21F2N5O3/c21-20(22,15-8-4-3-5-9-15)17(28)12-11-16-14-30-19(29)27(16)13-7-2-1-6-10-18-23-25-26-24-18/h3-5,8-9,11-12,16-17,28H,2,7,10,13-14H2,(H,23,24,25,26)/b12-11+.
What are the key properties of 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?
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 has a molecular weight of 417.42 g/mol, XLogP of 2.06, 8 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-[6-(2H-tetrazol-5-yl)hex-4-ynyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10251388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).