4-benzhydrylidene-2-(4-methoxyphenyl)-3,1-benzoxazine

C28H21NO2 — CID 102528008

IUPAC4-benzhydrylidene-2-(4-methoxyphenyl)-3,1-benzoxazine
SMILESCOc1ccc(C2=Nc3ccccc3C(=C(c3ccccc3)c3ccccc3)O2)cc1
InChIInChI=1S/C28H21NO2/c1-30-23-18-16-22(17-19-23)28-29-25-15-9-8-14-24(25)27(31-28)26(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-19H,1H3
InChIKeyXTERKANURYPHIR-UHFFFAOYSA-N
MW403.48 g/mol
LogP6.72
Rot. Bonds4

About 4-benzhydrylidene-2-(4-methoxyphenyl)-3,1-benzoxazine

4-benzhydrylidene-2-(4-methoxyphenyl)-3,1-benzoxazine (PubChem CID 102528008) has the molecular formula C28H21NO2 and a molecular weight of 403.48 g/mol. Its IUPAC name is 4-benzhydrylidene-2-(4-methoxyphenyl)-3,1-benzoxazine.

Molecular Properties

Compound Name4-benzhydrylidene-2-(4-methoxyphenyl)-3,1-benzoxazine
PubChem CID102528008
Molecular FormulaC28H21NO2
Molecular Weight403.48 g/mol
Exact Mass403.16
IUPAC Name4-benzhydrylidene-2-(4-methoxyphenyl)-3,1-benzoxazine
SMILESCOc1ccc(C2=Nc3ccccc3C(=C(c3ccccc3)c3ccccc3)O2)cc1
InChIInChI=1S/C28H21NO2/c1-30-23-18-16-22(17-19-23)28-29-25-15-9-8-14-24(25)27(31-28)26(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-19H,1H3
InChIKeyXTERKANURYPHIR-UHFFFAOYSA-N
XLogP6.72
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzhydrylidene-2-(4-methoxyphenyl)-3,1-benzoxazine?
The IUPAC name of 4-benzhydrylidene-2-(4-methoxyphenyl)-3,1-benzoxazine (CID 102528008) is 4-benzhydrylidene-2-(4-methoxyphenyl)-3,1-benzoxazine.
What is the SMILES notation for 4-benzhydrylidene-2-(4-methoxyphenyl)-3,1-benzoxazine?
The canonical SMILES for 4-benzhydrylidene-2-(4-methoxyphenyl)-3,1-benzoxazine is COc1ccc(C2=Nc3ccccc3C(=C(c3ccccc3)c3ccccc3)O2)cc1.
What is the InChIKey of 4-benzhydrylidene-2-(4-methoxyphenyl)-3,1-benzoxazine?
The InChIKey is XTERKANURYPHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO2/c1-30-23-18-16-22(17-19-23)28-29-25-15-9-8-14-24(25)27(31-28)26(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-19H,1H3.
What are the key properties of 4-benzhydrylidene-2-(4-methoxyphenyl)-3,1-benzoxazine?
4-benzhydrylidene-2-(4-methoxyphenyl)-3,1-benzoxazine has a molecular weight of 403.48 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydrylidene-2-(4-methoxyphenyl)-3,1-benzoxazine is sourced from PubChem (CID 102528008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).