methyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate

C25H21NO5 — CID 134847157

IUPACmethyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(COc3ccccc3-c3ccc(OC)cc3)on2)cc1
InChIInChI=1S/C25H21NO5/c1-28-20-13-11-17(12-14-20)22-5-3-4-6-24(22)30-16-21-15-23(26-31-21)18-7-9-19(10-8-18)25(27)29-2/h3-15H,16H2,1-2H3
InChIKeyXOHNIJACSITQNL-UHFFFAOYSA-N
MW415.45 g/mol
LogP5.38
Rot. Bonds7

About methyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate

methyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate (PubChem CID 134847157) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate
PubChem CID134847157
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Namemethyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(COc3ccccc3-c3ccc(OC)cc3)on2)cc1
InChIInChI=1S/C25H21NO5/c1-28-20-13-11-17(12-14-20)22-5-3-4-6-24(22)30-16-21-15-23(26-31-21)18-7-9-19(10-8-18)25(27)29-2/h3-15H,16H2,1-2H3
InChIKeyXOHNIJACSITQNL-UHFFFAOYSA-N
XLogP5.38
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate with MolForge

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Related Compounds

[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate
CID 159539835
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl carbamate
CID 46892996
methyl 4-[2-(2-methoxyethoxy)phenyl]benzoate
CID 67257428
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2,3-dimethoxybenzoate
CID 17482588
methyl 4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzoate
CID 51173434
methyl 4-[2-(3-aminopropoxy)phenyl]benzoate
CID 170456514
(3-phenyl-1,2-oxazol-5-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 30036377
2-[2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-N-phenylacetamide
CID 45032585
methyl 3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoate
CID 55578098
N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 166264253
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24561943
5-[(2-iodophenoxy)methyl]-3-phenyl-1,2-oxazole
CID 60522936

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate (CID 134847157) is methyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate is COC(=O)c1ccc(-c2cc(COc3ccccc3-c3ccc(OC)cc3)on2)cc1.
What is the InChIKey of methyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate?
The InChIKey is XOHNIJACSITQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-28-20-13-11-17(12-14-20)22-5-3-4-6-24(22)30-16-21-15-23(26-31-21)18-7-9-19(10-8-18)25(27)29-2/h3-15H,16H2,1-2H3.
What are the key properties of methyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate?
methyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate has a molecular weight of 415.45 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 134847157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).