4,4-dibutyl-2-phenyl-1,3-benzoxazine

C22H27NO — CID 11120819

IUPAC4,4-dibutyl-2-phenyl-1,3-benzoxazine
SMILESCCCCC1(CCCC)N=C(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C22H27NO/c1-3-5-16-22(17-6-4-2)19-14-10-11-15-20(19)24-21(23-22)18-12-8-7-9-13-18/h7-15H,3-6,16-17H2,1-2H3
InChIKeyCFYRBHOGHIHEGD-UHFFFAOYSA-N
MW321.46 g/mol
LogP6.10
Rot. Bonds7

About 4,4-dibutyl-2-phenyl-1,3-benzoxazine

4,4-dibutyl-2-phenyl-1,3-benzoxazine (PubChem CID 11120819) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 4,4-dibutyl-2-phenyl-1,3-benzoxazine.

Molecular Properties

Compound Name4,4-dibutyl-2-phenyl-1,3-benzoxazine
PubChem CID11120819
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name4,4-dibutyl-2-phenyl-1,3-benzoxazine
SMILESCCCCC1(CCCC)N=C(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C22H27NO/c1-3-5-16-22(17-6-4-2)19-14-10-11-15-20(19)24-21(23-22)18-12-8-7-9-13-18/h7-15H,3-6,16-17H2,1-2H3
InChIKeyCFYRBHOGHIHEGD-UHFFFAOYSA-N
XLogP6.10
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dibutyl-2-phenyl-1,3-benzoxazine?
The IUPAC name of 4,4-dibutyl-2-phenyl-1,3-benzoxazine (CID 11120819) is 4,4-dibutyl-2-phenyl-1,3-benzoxazine.
What is the SMILES notation for 4,4-dibutyl-2-phenyl-1,3-benzoxazine?
The canonical SMILES for 4,4-dibutyl-2-phenyl-1,3-benzoxazine is CCCCC1(CCCC)N=C(c2ccccc2)Oc2ccccc21.
What is the InChIKey of 4,4-dibutyl-2-phenyl-1,3-benzoxazine?
The InChIKey is CFYRBHOGHIHEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-3-5-16-22(17-6-4-2)19-14-10-11-15-20(19)24-21(23-22)18-12-8-7-9-13-18/h7-15H,3-6,16-17H2,1-2H3.
What are the key properties of 4,4-dibutyl-2-phenyl-1,3-benzoxazine?
4,4-dibutyl-2-phenyl-1,3-benzoxazine has a molecular weight of 321.46 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibutyl-2-phenyl-1,3-benzoxazine is sourced from PubChem (CID 11120819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).