(4R,5S)-5-butyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-4-ol

C14H19NO3 — CID 146018741

IUPAC(4R,5S)-5-butyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-4-ol
SMILESCCCC[C@@H]1ON=C(c2ccc(OC)cc2)[C@H]1O
InChIInChI=1S/C14H19NO3/c1-3-4-5-12-14(16)13(15-18-12)10-6-8-11(17-2)9-7-10/h6-9,12,14,16H,3-5H2,1-2H3/t12-,14-/m0/s1
InChIKeyQBPRJRZCCAIFJC-JSGCOSHPSA-N
MW249.31 g/mol
LogP2.35
Rot. Bonds5

About (4R,5S)-5-butyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-4-ol

(4R,5S)-5-butyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-4-ol (PubChem CID 146018741) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (4R,5S)-5-butyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-4-ol.

Molecular Properties

Compound Name(4R,5S)-5-butyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-4-ol
PubChem CID146018741
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(4R,5S)-5-butyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-4-ol
SMILESCCCC[C@@H]1ON=C(c2ccc(OC)cc2)[C@H]1O
InChIInChI=1S/C14H19NO3/c1-3-4-5-12-14(16)13(15-18-12)10-6-8-11(17-2)9-7-10/h6-9,12,14,16H,3-5H2,1-2H3/t12-,14-/m0/s1
InChIKeyQBPRJRZCCAIFJC-JSGCOSHPSA-N
XLogP2.35
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-butyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-4-ol?
The IUPAC name of (4R,5S)-5-butyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-4-ol (CID 146018741) is (4R,5S)-5-butyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-4-ol.
What is the SMILES notation for (4R,5S)-5-butyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-4-ol?
The canonical SMILES for (4R,5S)-5-butyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-4-ol is CCCC[C@@H]1ON=C(c2ccc(OC)cc2)[C@H]1O.
What is the InChIKey of (4R,5S)-5-butyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-4-ol?
The InChIKey is QBPRJRZCCAIFJC-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-4-5-12-14(16)13(15-18-12)10-6-8-11(17-2)9-7-10/h6-9,12,14,16H,3-5H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (4R,5S)-5-butyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-4-ol?
(4R,5S)-5-butyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-4-ol has a molecular weight of 249.31 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-butyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-4-ol is sourced from PubChem (CID 146018741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).