4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-3-enyl]-1,3-oxazolidin-2-one

C20H23F2N5O3 — CID 10025069

IUPAC4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-3-enyl]-1,3-oxazolidin-2-one
SMILESO=C1OCC(/C=C/C(O)C(F)(F)c2ccccc2)N1CC/C=C/CCc1nn[nH]n1
InChIInChI=1S/C20H23F2N5O3/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/h1-5,8-9,11-12,16-17,28H,6-7,10,13-14H2,(H,23,24,25,26)/b2-1+,12-11+
InChIKeyMIUPJFQURLRYNW-ANWANCDBSA-N
MW419.43 g/mol
LogP2.61
Rot. Bonds10

About 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-3-enyl]-1,3-oxazolidin-2-one

4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-3-enyl]-1,3-oxazolidin-2-one (PubChem CID 10025069) has the molecular formula C20H23F2N5O3 and a molecular weight of 419.43 g/mol. Its IUPAC name is 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-3-enyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-3-enyl]-1,3-oxazolidin-2-one
PubChem CID10025069
Molecular FormulaC20H23F2N5O3
Molecular Weight419.43 g/mol
Exact Mass419.18
IUPAC Name4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-3-enyl]-1,3-oxazolidin-2-one
SMILESO=C1OCC(/C=C/C(O)C(F)(F)c2ccccc2)N1CC/C=C/CCc1nn[nH]n1
InChIInChI=1S/C20H23F2N5O3/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/h1-5,8-9,11-12,16-17,28H,6-7,10,13-14H2,(H,23,24,25,26)/b2-1+,12-11+
InChIKeyMIUPJFQURLRYNW-ANWANCDBSA-N
XLogP2.61
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-3-enyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-3-enyl]-1,3-oxazolidin-2-one (CID 10025069) is 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-3-enyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-3-enyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-3-enyl]-1,3-oxazolidin-2-one is O=C1OCC(/C=C/C(O)C(F)(F)c2ccccc2)N1CC/C=C/CCc1nn[nH]n1.
What is the InChIKey of 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-3-enyl]-1,3-oxazolidin-2-one?
The InChIKey is MIUPJFQURLRYNW-ANWANCDBSA-N. The full InChI is InChI=1S/C20H23F2N5O3/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/h1-5,8-9,11-12,16-17,28H,6-7,10,13-14H2,(H,23,24,25,26)/b2-1+,12-11+.
What are the key properties of 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-3-enyl]-1,3-oxazolidin-2-one?
4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-3-enyl]-1,3-oxazolidin-2-one has a molecular weight of 419.43 g/mol, XLogP of 2.61, 10 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-[(E)-6-(2H-tetrazol-5-yl)hex-3-enyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10025069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).