butyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate

C16H21NO4 — CID 57397608

IUPACbutyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCCCCOC(=O)CC1CC(c2ccc(OC)cc2)=NO1
InChIInChI=1S/C16H21NO4/c1-3-4-9-20-16(18)11-14-10-15(17-21-14)12-5-7-13(19-2)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyCJGLWLOVYFANBN-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.92
Rot. Bonds7

About butyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate

butyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate (PubChem CID 57397608) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is butyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
PubChem CID57397608
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namebutyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCCCCOC(=O)CC1CC(c2ccc(OC)cc2)=NO1
InChIInChI=1S/C16H21NO4/c1-3-4-9-20-16(18)11-14-10-15(17-21-14)12-5-7-13(19-2)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyCJGLWLOVYFANBN-UHFFFAOYSA-N
XLogP2.92
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The IUPAC name of butyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate (CID 57397608) is butyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for butyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The canonical SMILES for butyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate is CCCCOC(=O)CC1CC(c2ccc(OC)cc2)=NO1.
What is the InChIKey of butyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The InChIKey is CJGLWLOVYFANBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-4-9-20-16(18)11-14-10-15(17-21-14)12-5-7-13(19-2)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3.
What are the key properties of butyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
butyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate has a molecular weight of 291.35 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 57397608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).