3-(4-methoxyphenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine

C26H21NO2 — CID 70695440

IUPAC3-(4-methoxyphenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine
SMILESCOc1ccc(C2=NC(c3ccc(C)cc3)c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C26H21NO2/c1-17-7-9-19(10-8-17)25-24-22-6-4-3-5-18(22)13-16-23(24)29-26(27-25)20-11-14-21(28-2)15-12-20/h3-16,25H,1-2H3
InChIKeySBWDBOHSFHAECL-UHFFFAOYSA-N
MW379.46 g/mol
LogP6.09
Rot. Bonds3

About 3-(4-methoxyphenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine

3-(4-methoxyphenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine (PubChem CID 70695440) has the molecular formula C26H21NO2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine
PubChem CID70695440
Molecular FormulaC26H21NO2
Molecular Weight379.46 g/mol
Exact Mass379.16
IUPAC Name3-(4-methoxyphenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine
SMILESCOc1ccc(C2=NC(c3ccc(C)cc3)c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C26H21NO2/c1-17-7-9-19(10-8-17)25-24-22-6-4-3-5-18(22)13-16-23(24)29-26(27-25)20-11-14-21(28-2)15-12-20/h3-16,25H,1-2H3
InChIKeySBWDBOHSFHAECL-UHFFFAOYSA-N
XLogP6.09
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine?
The IUPAC name of 3-(4-methoxyphenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine (CID 70695440) is 3-(4-methoxyphenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine is COc1ccc(C2=NC(c3ccc(C)cc3)c3c(ccc4ccccc34)O2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine?
The InChIKey is SBWDBOHSFHAECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO2/c1-17-7-9-19(10-8-17)25-24-22-6-4-3-5-18(22)13-16-23(24)29-26(27-25)20-11-14-21(28-2)15-12-20/h3-16,25H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine?
3-(4-methoxyphenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine has a molecular weight of 379.46 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine is sourced from PubChem (CID 70695440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).