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

C26H21NO — CID 70689132

IUPAC1,3-bis(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine
SMILESCc1ccc(C2=NC(c3ccc(C)cc3)c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C26H21NO/c1-17-7-11-20(12-8-17)25-24-22-6-4-3-5-19(22)15-16-23(24)28-26(27-25)21-13-9-18(2)10-14-21/h3-16,25H,1-2H3
InChIKeyPHRKKHWZWSCXCY-UHFFFAOYSA-N
MW363.46 g/mol
LogP6.39
Rot. Bonds2

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

1,3-bis(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine (PubChem CID 70689132) has the molecular formula C26H21NO and a molecular weight of 363.46 g/mol. Its IUPAC name is 1,3-bis(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine.

Molecular Properties

Compound Name1,3-bis(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine
PubChem CID70689132
Molecular FormulaC26H21NO
Molecular Weight363.46 g/mol
Exact Mass363.16
IUPAC Name1,3-bis(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine
SMILESCc1ccc(C2=NC(c3ccc(C)cc3)c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C26H21NO/c1-17-7-11-20(12-8-17)25-24-22-6-4-3-5-19(22)15-16-23(24)28-26(27-25)21-13-9-18(2)10-14-21/h3-16,25H,1-2H3
InChIKeyPHRKKHWZWSCXCY-UHFFFAOYSA-N
XLogP6.39
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine?
The IUPAC name of 1,3-bis(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine (CID 70689132) is 1,3-bis(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine.
What is the SMILES notation for 1,3-bis(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine?
The canonical SMILES for 1,3-bis(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine is Cc1ccc(C2=NC(c3ccc(C)cc3)c3c(ccc4ccccc34)O2)cc1.
What is the InChIKey of 1,3-bis(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine?
The InChIKey is PHRKKHWZWSCXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO/c1-17-7-11-20(12-8-17)25-24-22-6-4-3-5-19(22)15-16-23(24)28-26(27-25)21-13-9-18(2)10-14-21/h3-16,25H,1-2H3.
What are the key properties of 1,3-bis(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine?
1,3-bis(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine has a molecular weight of 363.46 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine is sourced from PubChem (CID 70689132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).