2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate

C38H28N2O6 — CID 177453116

IUPAC2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate
SMILESCOc1ccc(-c2oc([O-])c(-c3ccccc3)[n+]2-c2ccc(-[n+]3c(-c4ccc(OC)cc4)oc([O-])c3-c3ccccc3)cc2)cc1
InChIInChI=1S/C38H28N2O6/c1-43-31-21-13-27(14-22-31)35-39(33(37(41)45-35)25-9-5-3-6-10-25)29-17-19-30(20-18-29)40-34(26-11-7-4-8-12-26)38(42)46-36(40)28-15-23-32(44-2)24-16-28/h3-24H,1-2H3
InChIKeyAJZWYLOGTVUNKH-UHFFFAOYSA-N
MW608.65 g/mol
LogP6.26
Rot. Bonds8

About 2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate

2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate (PubChem CID 177453116) has the molecular formula C38H28N2O6 and a molecular weight of 608.65 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate
PubChem CID177453116
Molecular FormulaC38H28N2O6
Molecular Weight608.65 g/mol
Exact Mass608.19
IUPAC Name2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate
SMILESCOc1ccc(-c2oc([O-])c(-c3ccccc3)[n+]2-c2ccc(-[n+]3c(-c4ccc(OC)cc4)oc([O-])c3-c3ccccc3)cc2)cc1
InChIInChI=1S/C38H28N2O6/c1-43-31-21-13-27(14-22-31)35-39(33(37(41)45-35)25-9-5-3-6-10-25)29-17-19-30(20-18-29)40-34(26-11-7-4-8-12-26)38(42)46-36(40)28-15-23-32(44-2)24-16-28/h3-24H,1-2H3
InChIKeyAJZWYLOGTVUNKH-UHFFFAOYSA-N
XLogP6.26
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate with MolForge

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Launch Full Analysis

Related Compounds

4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate
CID 177472028
3,4,5-tris(4-methoxyphenyl)-2-phenyl-1,3-oxazol-3-ium
CID 154596514
2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate
CID 50901848
1-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium
CID 12925199
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
2,2,2-trifluoro-1-[5-hydroxy-2-(4-methoxyphenyl)-3-phenyl-1,3-oxazol-3-ium-4-yl]ethanone
CID 10882993
2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium iodide
CID 139256167
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924
1-methoxy-4-phenylbenzene cyanide
CID 159561637
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
2-methoxy-6-phenylnaphthalene
CID 11253308
1,3-bis(4-methoxyphenyl)-4,5-diphenylimidazol-1-ium
CID 102390739

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate?
The IUPAC name of 2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate (CID 177453116) is 2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate?
The canonical SMILES for 2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate is COc1ccc(-c2oc([O-])c(-c3ccccc3)[n+]2-c2ccc(-[n+]3c(-c4ccc(OC)cc4)oc([O-])c3-c3ccccc3)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate?
The InChIKey is AJZWYLOGTVUNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2O6/c1-43-31-21-13-27(14-22-31)35-39(33(37(41)45-35)25-9-5-3-6-10-25)29-17-19-30(20-18-29)40-34(26-11-7-4-8-12-26)38(42)46-36(40)28-15-23-32(44-2)24-16-28/h3-24H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate?
2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate has a molecular weight of 608.65 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate is sourced from PubChem (CID 177453116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).