(4R,5R)-5-(4-fluorophenyl)-4-[[(1Z)-1-phenylbuta-1,3-dienyl]iminomethyl]-1,3-oxazolidin-2-one

C20H17FN2O2 — CID 87765542

IUPAC(4R,5R)-5-(4-fluorophenyl)-4-[[(1Z)-1-phenylbuta-1,3-dienyl]iminomethyl]-1,3-oxazolidin-2-one
SMILESC=C/C=C(\N=C\[C@H]1NC(=O)O[C@@H]1c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C20H17FN2O2/c1-2-6-17(14-7-4-3-5-8-14)22-13-18-19(25-20(24)23-18)15-9-11-16(21)12-10-15/h2-13,18-19H,1H2,(H,23,24)/b17-6-,22-13+/t18-,19-/m1/s1
InChIKeyFURDOFZLBBYVOC-GOJLFWHOSA-N
MW336.37 g/mol
LogP4.27
Rot. Bonds5

About (4R,5R)-5-(4-fluorophenyl)-4-[[(1Z)-1-phenylbuta-1,3-dienyl]iminomethyl]-1,3-oxazolidin-2-one

(4R,5R)-5-(4-fluorophenyl)-4-[[(1Z)-1-phenylbuta-1,3-dienyl]iminomethyl]-1,3-oxazolidin-2-one (PubChem CID 87765542) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is (4R,5R)-5-(4-fluorophenyl)-4-[[(1Z)-1-phenylbuta-1,3-dienyl]iminomethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-(4-fluorophenyl)-4-[[(1Z)-1-phenylbuta-1,3-dienyl]iminomethyl]-1,3-oxazolidin-2-one
PubChem CID87765542
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Name(4R,5R)-5-(4-fluorophenyl)-4-[[(1Z)-1-phenylbuta-1,3-dienyl]iminomethyl]-1,3-oxazolidin-2-one
SMILESC=C/C=C(\N=C\[C@H]1NC(=O)O[C@@H]1c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C20H17FN2O2/c1-2-6-17(14-7-4-3-5-8-14)22-13-18-19(25-20(24)23-18)15-9-11-16(21)12-10-15/h2-13,18-19H,1H2,(H,23,24)/b17-6-,22-13+/t18-,19-/m1/s1
InChIKeyFURDOFZLBBYVOC-GOJLFWHOSA-N
XLogP4.27
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(4-fluorophenyl)-4-[[(1Z)-1-phenylbuta-1,3-dienyl]iminomethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-5-(4-fluorophenyl)-4-[[(1Z)-1-phenylbuta-1,3-dienyl]iminomethyl]-1,3-oxazolidin-2-one (CID 87765542) is (4R,5R)-5-(4-fluorophenyl)-4-[[(1Z)-1-phenylbuta-1,3-dienyl]iminomethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-5-(4-fluorophenyl)-4-[[(1Z)-1-phenylbuta-1,3-dienyl]iminomethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-5-(4-fluorophenyl)-4-[[(1Z)-1-phenylbuta-1,3-dienyl]iminomethyl]-1,3-oxazolidin-2-one is C=C/C=C(\N=C\[C@H]1NC(=O)O[C@@H]1c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (4R,5R)-5-(4-fluorophenyl)-4-[[(1Z)-1-phenylbuta-1,3-dienyl]iminomethyl]-1,3-oxazolidin-2-one?
The InChIKey is FURDOFZLBBYVOC-GOJLFWHOSA-N. The full InChI is InChI=1S/C20H17FN2O2/c1-2-6-17(14-7-4-3-5-8-14)22-13-18-19(25-20(24)23-18)15-9-11-16(21)12-10-15/h2-13,18-19H,1H2,(H,23,24)/b17-6-,22-13+/t18-,19-/m1/s1.
What are the key properties of (4R,5R)-5-(4-fluorophenyl)-4-[[(1Z)-1-phenylbuta-1,3-dienyl]iminomethyl]-1,3-oxazolidin-2-one?
(4R,5R)-5-(4-fluorophenyl)-4-[[(1Z)-1-phenylbuta-1,3-dienyl]iminomethyl]-1,3-oxazolidin-2-one has a molecular weight of 336.37 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(4-fluorophenyl)-4-[[(1Z)-1-phenylbuta-1,3-dienyl]iminomethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 87765542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).