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

C25H19NO — CID 70689134

IUPAC1-(4-methylphenyl)-3-phenyl-1H-benzo[f][1,3]benzoxazine
SMILESCc1ccc(C2N=C(c3ccccc3)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C25H19NO/c1-17-11-13-19(14-12-17)24-23-21-10-6-5-7-18(21)15-16-22(23)27-25(26-24)20-8-3-2-4-9-20/h2-16,24H,1H3
InChIKeyDNXKUOIYYWCCCB-UHFFFAOYSA-N
MW349.43 g/mol
LogP6.08
Rot. Bonds2

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

1-(4-methylphenyl)-3-phenyl-1H-benzo[f][1,3]benzoxazine (PubChem CID 70689134) has the molecular formula C25H19NO and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-phenyl-1H-benzo[f][1,3]benzoxazine.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-phenyl-1H-benzo[f][1,3]benzoxazine
PubChem CID70689134
Molecular FormulaC25H19NO
Molecular Weight349.43 g/mol
Exact Mass349.15
IUPAC Name1-(4-methylphenyl)-3-phenyl-1H-benzo[f][1,3]benzoxazine
SMILESCc1ccc(C2N=C(c3ccccc3)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C25H19NO/c1-17-11-13-19(14-12-17)24-23-21-10-6-5-7-18(21)15-16-22(23)27-25(26-24)20-8-3-2-4-9-20/h2-16,24H,1H3
InChIKeyDNXKUOIYYWCCCB-UHFFFAOYSA-N
XLogP6.08
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-phenyl-1H-benzo[f][1,3]benzoxazine?
The IUPAC name of 1-(4-methylphenyl)-3-phenyl-1H-benzo[f][1,3]benzoxazine (CID 70689134) is 1-(4-methylphenyl)-3-phenyl-1H-benzo[f][1,3]benzoxazine.
What is the SMILES notation for 1-(4-methylphenyl)-3-phenyl-1H-benzo[f][1,3]benzoxazine?
The canonical SMILES for 1-(4-methylphenyl)-3-phenyl-1H-benzo[f][1,3]benzoxazine is Cc1ccc(C2N=C(c3ccccc3)Oc3ccc4ccccc4c32)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-phenyl-1H-benzo[f][1,3]benzoxazine?
The InChIKey is DNXKUOIYYWCCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO/c1-17-11-13-19(14-12-17)24-23-21-10-6-5-7-18(21)15-16-22(23)27-25(26-24)20-8-3-2-4-9-20/h2-16,24H,1H3.
What are the key properties of 1-(4-methylphenyl)-3-phenyl-1H-benzo[f][1,3]benzoxazine?
1-(4-methylphenyl)-3-phenyl-1H-benzo[f][1,3]benzoxazine has a molecular weight of 349.43 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-phenyl-1H-benzo[f][1,3]benzoxazine is sourced from PubChem (CID 70689134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).