1,3-diphenyl-1H-benzo[f][1,3]benzoxazine

C24H17NO — CID 70691218

IUPAC1,3-diphenyl-1H-benzo[f][1,3]benzoxazine
SMILESc1ccc(C2=NC(c3ccccc3)c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C24H17NO/c1-3-10-18(11-4-1)23-22-20-14-8-7-9-17(20)15-16-21(22)26-24(25-23)19-12-5-2-6-13-19/h1-16,23H
InChIKeyQCTRGWPYCQGHQB-UHFFFAOYSA-N
MW335.41 g/mol
LogP5.77
Rot. Bonds2

About 1,3-diphenyl-1H-benzo[f][1,3]benzoxazine

1,3-diphenyl-1H-benzo[f][1,3]benzoxazine (PubChem CID 70691218) has the molecular formula C24H17NO and a molecular weight of 335.41 g/mol. Its IUPAC name is 1,3-diphenyl-1H-benzo[f][1,3]benzoxazine.

Molecular Properties

Compound Name1,3-diphenyl-1H-benzo[f][1,3]benzoxazine
PubChem CID70691218
Molecular FormulaC24H17NO
Molecular Weight335.41 g/mol
Exact Mass335.13
IUPAC Name1,3-diphenyl-1H-benzo[f][1,3]benzoxazine
SMILESc1ccc(C2=NC(c3ccccc3)c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C24H17NO/c1-3-10-18(11-4-1)23-22-20-14-8-7-9-17(20)15-16-21(22)26-24(25-23)19-12-5-2-6-13-19/h1-16,23H
InChIKeyQCTRGWPYCQGHQB-UHFFFAOYSA-N
XLogP5.77
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.41
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-1H-benzo[f][1,3]benzoxazine?
The IUPAC name of 1,3-diphenyl-1H-benzo[f][1,3]benzoxazine (CID 70691218) is 1,3-diphenyl-1H-benzo[f][1,3]benzoxazine.
What is the SMILES notation for 1,3-diphenyl-1H-benzo[f][1,3]benzoxazine?
The canonical SMILES for 1,3-diphenyl-1H-benzo[f][1,3]benzoxazine is c1ccc(C2=NC(c3ccccc3)c3c(ccc4ccccc34)O2)cc1.
What is the InChIKey of 1,3-diphenyl-1H-benzo[f][1,3]benzoxazine?
The InChIKey is QCTRGWPYCQGHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO/c1-3-10-18(11-4-1)23-22-20-14-8-7-9-17(20)15-16-21(22)26-24(25-23)19-12-5-2-6-13-19/h1-16,23H.
What are the key properties of 1,3-diphenyl-1H-benzo[f][1,3]benzoxazine?
1,3-diphenyl-1H-benzo[f][1,3]benzoxazine has a molecular weight of 335.41 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-1H-benzo[f][1,3]benzoxazine is sourced from PubChem (CID 70691218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).