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

C26H21NO3 — CID 70695439

IUPAC1,3-bis(4-methoxyphenyl)-1H-benzo[f][1,3]benzoxazine
SMILESCOc1ccc(C2=NC(c3ccc(OC)cc3)c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C26H21NO3/c1-28-20-12-7-18(8-13-20)25-24-22-6-4-3-5-17(22)11-16-23(24)30-26(27-25)19-9-14-21(29-2)15-10-19/h3-16,25H,1-2H3
InChIKeyCGYFFBLPEKWORB-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.79
Rot. Bonds4

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

1,3-bis(4-methoxyphenyl)-1H-benzo[f][1,3]benzoxazine (PubChem CID 70695439) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1,3-bis(4-methoxyphenyl)-1H-benzo[f][1,3]benzoxazine.

Molecular Properties

Compound Name1,3-bis(4-methoxyphenyl)-1H-benzo[f][1,3]benzoxazine
PubChem CID70695439
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name1,3-bis(4-methoxyphenyl)-1H-benzo[f][1,3]benzoxazine
SMILESCOc1ccc(C2=NC(c3ccc(OC)cc3)c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C26H21NO3/c1-28-20-12-7-18(8-13-20)25-24-22-6-4-3-5-17(22)11-16-23(24)30-26(27-25)19-9-14-21(29-2)15-10-19/h3-16,25H,1-2H3
InChIKeyCGYFFBLPEKWORB-UHFFFAOYSA-N
XLogP5.79
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methoxyphenyl)-1H-benzo[f][1,3]benzoxazine?
The IUPAC name of 1,3-bis(4-methoxyphenyl)-1H-benzo[f][1,3]benzoxazine (CID 70695439) is 1,3-bis(4-methoxyphenyl)-1H-benzo[f][1,3]benzoxazine.
What is the SMILES notation for 1,3-bis(4-methoxyphenyl)-1H-benzo[f][1,3]benzoxazine?
The canonical SMILES for 1,3-bis(4-methoxyphenyl)-1H-benzo[f][1,3]benzoxazine is COc1ccc(C2=NC(c3ccc(OC)cc3)c3c(ccc4ccccc34)O2)cc1.
What is the InChIKey of 1,3-bis(4-methoxyphenyl)-1H-benzo[f][1,3]benzoxazine?
The InChIKey is CGYFFBLPEKWORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3/c1-28-20-12-7-18(8-13-20)25-24-22-6-4-3-5-17(22)11-16-23(24)30-26(27-25)19-9-14-21(29-2)15-10-19/h3-16,25H,1-2H3.
What are the key properties of 1,3-bis(4-methoxyphenyl)-1H-benzo[f][1,3]benzoxazine?
1,3-bis(4-methoxyphenyl)-1H-benzo[f][1,3]benzoxazine has a molecular weight of 395.46 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methoxyphenyl)-1H-benzo[f][1,3]benzoxazine is sourced from PubChem (CID 70695439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).