5-(4-ethylphenyl)-3-[4-[5-(4-ethylphenyl)-1,4,2-dioxazol-3-yl]phenyl]-1,4,2-dioxazole

C26H24N2O4 — CID 44516436

IUPAC5-(4-ethylphenyl)-3-[4-[5-(4-ethylphenyl)-1,4,2-dioxazol-3-yl]phenyl]-1,4,2-dioxazole
SMILESCCc1ccc(C2ON=C(c3ccc(C4=NOC(c5ccc(CC)cc5)O4)cc3)O2)cc1
InChIInChI=1S/C26H24N2O4/c1-3-17-5-9-21(10-6-17)25-29-23(27-31-25)19-13-15-20(16-14-19)24-28-32-26(30-24)22-11-7-18(4-2)8-12-22/h5-16,25-26H,3-4H2,1-2H3
InChIKeyYFAQTTPVQAVUSI-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.63
Rot. Bonds6

About 5-(4-ethylphenyl)-3-[4-[5-(4-ethylphenyl)-1,4,2-dioxazol-3-yl]phenyl]-1,4,2-dioxazole

5-(4-ethylphenyl)-3-[4-[5-(4-ethylphenyl)-1,4,2-dioxazol-3-yl]phenyl]-1,4,2-dioxazole (PubChem CID 44516436) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-3-[4-[5-(4-ethylphenyl)-1,4,2-dioxazol-3-yl]phenyl]-1,4,2-dioxazole.

Molecular Properties

Compound Name5-(4-ethylphenyl)-3-[4-[5-(4-ethylphenyl)-1,4,2-dioxazol-3-yl]phenyl]-1,4,2-dioxazole
PubChem CID44516436
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name5-(4-ethylphenyl)-3-[4-[5-(4-ethylphenyl)-1,4,2-dioxazol-3-yl]phenyl]-1,4,2-dioxazole
SMILESCCc1ccc(C2ON=C(c3ccc(C4=NOC(c5ccc(CC)cc5)O4)cc3)O2)cc1
InChIInChI=1S/C26H24N2O4/c1-3-17-5-9-21(10-6-17)25-29-23(27-31-25)19-13-15-20(16-14-19)24-28-32-26(30-24)22-11-7-18(4-2)8-12-22/h5-16,25-26H,3-4H2,1-2H3
InChIKeyYFAQTTPVQAVUSI-UHFFFAOYSA-N
XLogP5.63
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-3-[4-[5-(4-ethylphenyl)-1,4,2-dioxazol-3-yl]phenyl]-1,4,2-dioxazole?
The IUPAC name of 5-(4-ethylphenyl)-3-[4-[5-(4-ethylphenyl)-1,4,2-dioxazol-3-yl]phenyl]-1,4,2-dioxazole (CID 44516436) is 5-(4-ethylphenyl)-3-[4-[5-(4-ethylphenyl)-1,4,2-dioxazol-3-yl]phenyl]-1,4,2-dioxazole.
What is the SMILES notation for 5-(4-ethylphenyl)-3-[4-[5-(4-ethylphenyl)-1,4,2-dioxazol-3-yl]phenyl]-1,4,2-dioxazole?
The canonical SMILES for 5-(4-ethylphenyl)-3-[4-[5-(4-ethylphenyl)-1,4,2-dioxazol-3-yl]phenyl]-1,4,2-dioxazole is CCc1ccc(C2ON=C(c3ccc(C4=NOC(c5ccc(CC)cc5)O4)cc3)O2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-3-[4-[5-(4-ethylphenyl)-1,4,2-dioxazol-3-yl]phenyl]-1,4,2-dioxazole?
The InChIKey is YFAQTTPVQAVUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-3-17-5-9-21(10-6-17)25-29-23(27-31-25)19-13-15-20(16-14-19)24-28-32-26(30-24)22-11-7-18(4-2)8-12-22/h5-16,25-26H,3-4H2,1-2H3.
What are the key properties of 5-(4-ethylphenyl)-3-[4-[5-(4-ethylphenyl)-1,4,2-dioxazol-3-yl]phenyl]-1,4,2-dioxazole?
5-(4-ethylphenyl)-3-[4-[5-(4-ethylphenyl)-1,4,2-dioxazol-3-yl]phenyl]-1,4,2-dioxazole has a molecular weight of 428.49 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-3-[4-[5-(4-ethylphenyl)-1,4,2-dioxazol-3-yl]phenyl]-1,4,2-dioxazole is sourced from PubChem (CID 44516436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).