3-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methylamino]phenol

C22H21NO5 — CID 53328885

IUPAC3-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methylamino]phenol
SMILESCc1ccc(C2OOC(c3ccc(CNc4cccc(O)c4)cc3)OO2)cc1
InChIInChI=1S/C22H21NO5/c1-15-5-9-17(10-6-15)21-25-27-22(28-26-21)18-11-7-16(8-12-18)14-23-19-3-2-4-20(24)13-19/h2-13,21-24H,14H2,1H3
InChIKeyZFKOGSKYWVZBBK-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.92
Rot. Bonds5

About 3-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methylamino]phenol

3-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methylamino]phenol (PubChem CID 53328885) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methylamino]phenol.

Molecular Properties

Compound Name3-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methylamino]phenol
PubChem CID53328885
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name3-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methylamino]phenol
SMILESCc1ccc(C2OOC(c3ccc(CNc4cccc(O)c4)cc3)OO2)cc1
InChIInChI=1S/C22H21NO5/c1-15-5-9-17(10-6-15)21-25-27-22(28-26-21)18-11-7-16(8-12-18)14-23-19-3-2-4-20(24)13-19/h2-13,21-24H,14H2,1H3
InChIKeyZFKOGSKYWVZBBK-UHFFFAOYSA-N
XLogP4.92
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methylamino]phenol?
The IUPAC name of 3-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methylamino]phenol (CID 53328885) is 3-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methylamino]phenol.
What is the SMILES notation for 3-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methylamino]phenol?
The canonical SMILES for 3-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methylamino]phenol is Cc1ccc(C2OOC(c3ccc(CNc4cccc(O)c4)cc3)OO2)cc1.
What is the InChIKey of 3-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methylamino]phenol?
The InChIKey is ZFKOGSKYWVZBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-15-5-9-17(10-6-15)21-25-27-22(28-26-21)18-11-7-16(8-12-18)14-23-19-3-2-4-20(24)13-19/h2-13,21-24H,14H2,1H3.
What are the key properties of 3-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methylamino]phenol?
3-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methylamino]phenol has a molecular weight of 379.41 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methylamino]phenol is sourced from PubChem (CID 53328885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).