(4R,5S)-5-butyl-3-phenyl-4-prop-2-enoxy-4,5-dihydro-1,2-oxazole

C16H21NO2 — CID 146018753

IUPAC(4R,5S)-5-butyl-3-phenyl-4-prop-2-enoxy-4,5-dihydro-1,2-oxazole
SMILESC=CCO[C@@H]1C(c2ccccc2)=NO[C@H]1CCCC
InChIInChI=1S/C16H21NO2/c1-3-5-11-14-16(18-12-4-2)15(17-19-14)13-9-7-6-8-10-13/h4,6-10,14,16H,2-3,5,11-12H2,1H3/t14-,16-/m0/s1
InChIKeyBETXJGVKFBPJGP-HOCLYGCPSA-N
MW259.35 g/mol
LogP3.55
Rot. Bonds7

About (4R,5S)-5-butyl-3-phenyl-4-prop-2-enoxy-4,5-dihydro-1,2-oxazole

(4R,5S)-5-butyl-3-phenyl-4-prop-2-enoxy-4,5-dihydro-1,2-oxazole (PubChem CID 146018753) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (4R,5S)-5-butyl-3-phenyl-4-prop-2-enoxy-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(4R,5S)-5-butyl-3-phenyl-4-prop-2-enoxy-4,5-dihydro-1,2-oxazole
PubChem CID146018753
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(4R,5S)-5-butyl-3-phenyl-4-prop-2-enoxy-4,5-dihydro-1,2-oxazole
SMILESC=CCO[C@@H]1C(c2ccccc2)=NO[C@H]1CCCC
InChIInChI=1S/C16H21NO2/c1-3-5-11-14-16(18-12-4-2)15(17-19-14)13-9-7-6-8-10-13/h4,6-10,14,16H,2-3,5,11-12H2,1H3/t14-,16-/m0/s1
InChIKeyBETXJGVKFBPJGP-HOCLYGCPSA-N
XLogP3.55
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4R,5S)-5-butyl-3-phenyl-4-prop-2-enoxy-4,5-dihydro-1,2-oxazole?
The IUPAC name of (4R,5S)-5-butyl-3-phenyl-4-prop-2-enoxy-4,5-dihydro-1,2-oxazole (CID 146018753) is (4R,5S)-5-butyl-3-phenyl-4-prop-2-enoxy-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (4R,5S)-5-butyl-3-phenyl-4-prop-2-enoxy-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (4R,5S)-5-butyl-3-phenyl-4-prop-2-enoxy-4,5-dihydro-1,2-oxazole is C=CCO[C@@H]1C(c2ccccc2)=NO[C@H]1CCCC.
What is the InChIKey of (4R,5S)-5-butyl-3-phenyl-4-prop-2-enoxy-4,5-dihydro-1,2-oxazole?
The InChIKey is BETXJGVKFBPJGP-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-5-11-14-16(18-12-4-2)15(17-19-14)13-9-7-6-8-10-13/h4,6-10,14,16H,2-3,5,11-12H2,1H3/t14-,16-/m0/s1.
What are the key properties of (4R,5S)-5-butyl-3-phenyl-4-prop-2-enoxy-4,5-dihydro-1,2-oxazole?
(4R,5S)-5-butyl-3-phenyl-4-prop-2-enoxy-4,5-dihydro-1,2-oxazole has a molecular weight of 259.35 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-butyl-3-phenyl-4-prop-2-enoxy-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 146018753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).