4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline

C26H22N2O4-2 — CID 163495592

IUPAC4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline
SMILESCc1ccc(N([O-])Oc2ccc(-c3ccc(ON([O-])c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H22N2O4/c1-19-3-11-23(12-4-19)27(29)31-25-15-7-21(8-16-25)22-9-17-26(18-10-22)32-28(30)24-13-5-20(2)6-14-24/h3-18H,1-2H3/q-2
InChIKeyVWRFJQNGCWUWBI-UHFFFAOYSA-N
MW426.47 g/mol
LogP6.57
Rot. Bonds7

About 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline

4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline (PubChem CID 163495592) has the molecular formula C26H22N2O4-2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline.

Molecular Properties

Compound Name4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline
PubChem CID163495592
Molecular FormulaC26H22N2O4-2
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline
SMILESCc1ccc(N([O-])Oc2ccc(-c3ccc(ON([O-])c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H22N2O4/c1-19-3-11-23(12-4-19)27(29)31-25-15-7-21(8-16-25)22-9-17-26(18-10-22)32-28(30)24-13-5-20(2)6-14-24/h3-18H,1-2H3/q-2
InChIKeyVWRFJQNGCWUWBI-UHFFFAOYSA-N
XLogP6.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline?
The IUPAC name of 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline (CID 163495592) is 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline.
What is the SMILES notation for 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline?
The canonical SMILES for 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline is Cc1ccc(N([O-])Oc2ccc(-c3ccc(ON([O-])c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline?
The InChIKey is VWRFJQNGCWUWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-19-3-11-23(12-4-19)27(29)31-25-15-7-21(8-16-25)22-9-17-26(18-10-22)32-28(30)24-13-5-20(2)6-14-24/h3-18H,1-2H3/q-2.
What are the key properties of 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline?
4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline has a molecular weight of 426.47 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline is sourced from PubChem (CID 163495592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).