2,4-dichloro-6-(4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl)phenol

C26H19Cl2NO2 — CID 16761571

IUPAC2,4-dichloro-6-(4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl)phenol
SMILESOc1c(Cl)cc(Cl)cc1C1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C26H19Cl2NO2/c27-19-15-20(24(30)22(28)16-19)25-29-23-14-8-7-13-21(23)26(31-25,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16,25,29-30H
InChIKeyQORKFCUJENAXDK-UHFFFAOYSA-N
MW448.35 g/mol
LogP7.13
Rot. Bonds3

About 2,4-dichloro-6-(4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl)phenol

2,4-dichloro-6-(4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl)phenol (PubChem CID 16761571) has the molecular formula C26H19Cl2NO2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 2,4-dichloro-6-(4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl)phenol.

Molecular Properties

Compound Name2,4-dichloro-6-(4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl)phenol
PubChem CID16761571
Molecular FormulaC26H19Cl2NO2
Molecular Weight448.35 g/mol
Exact Mass447.08
IUPAC Name2,4-dichloro-6-(4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl)phenol
SMILESOc1c(Cl)cc(Cl)cc1C1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C26H19Cl2NO2/c27-19-15-20(24(30)22(28)16-19)25-29-23-14-8-7-13-21(23)26(31-25,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16,25,29-30H
InChIKeyQORKFCUJENAXDK-UHFFFAOYSA-N
XLogP7.13
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-(4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl)phenol?
The IUPAC name of 2,4-dichloro-6-(4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl)phenol (CID 16761571) is 2,4-dichloro-6-(4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl)phenol.
What is the SMILES notation for 2,4-dichloro-6-(4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl)phenol?
The canonical SMILES for 2,4-dichloro-6-(4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl)phenol is Oc1c(Cl)cc(Cl)cc1C1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of 2,4-dichloro-6-(4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl)phenol?
The InChIKey is QORKFCUJENAXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2NO2/c27-19-15-20(24(30)22(28)16-19)25-29-23-14-8-7-13-21(23)26(31-25,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16,25,29-30H.
What are the key properties of 2,4-dichloro-6-(4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl)phenol?
2,4-dichloro-6-(4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl)phenol has a molecular weight of 448.35 g/mol, XLogP of 7.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-(4,4-diphenyl-1,2-dihydro-3,1-benzoxazin-2-yl)phenol is sourced from PubChem (CID 16761571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).