(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate

C20H21NO6 — CID 2978664

IUPAC(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC2CC(c3ccccc3)=NO2)cc(OC)c1OC
InChIInChI=1S/C20H21NO6/c1-23-17-9-14(10-18(24-2)19(17)25-3)20(22)26-12-15-11-16(21-27-15)13-7-5-4-6-8-13/h4-10,15H,11-12H2,1-3H3
InChIKeyRGIKVTGMOHMRRQ-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.06
Rot. Bonds7

About (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate

(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate (PubChem CID 2978664) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate
PubChem CID2978664
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC2CC(c3ccccc3)=NO2)cc(OC)c1OC
InChIInChI=1S/C20H21NO6/c1-23-17-9-14(10-18(24-2)19(17)25-3)20(22)26-12-15-11-16(21-27-15)13-7-5-4-6-8-13/h4-10,15H,11-12H2,1-3H3
InChIKeyRGIKVTGMOHMRRQ-UHFFFAOYSA-N
XLogP3.06
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate?
The IUPAC name of (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate (CID 2978664) is (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC2CC(c3ccccc3)=NO2)cc(OC)c1OC.
What is the InChIKey of (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate?
The InChIKey is RGIKVTGMOHMRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-23-17-9-14(10-18(24-2)19(17)25-3)20(22)26-12-15-11-16(21-27-15)13-7-5-4-6-8-13/h4-10,15H,11-12H2,1-3H3.
What are the key properties of (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate?
(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate has a molecular weight of 371.39 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2978664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).