5,7,8-trimethyl-2-phenyl-4H-1,4-benzoxazin-3-one

C17H17NO2 — CID 42625264

IUPAC5,7,8-trimethyl-2-phenyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C)c2c(c1C)OC(c1ccccc1)C(=O)N2
InChIInChI=1S/C17H17NO2/c1-10-9-11(2)14-15(12(10)3)20-16(17(19)18-14)13-7-5-4-6-8-13/h4-9,16H,1-3H3,(H,18,19)
InChIKeyWPEKALBNIQKDGZ-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.68
Rot. Bonds1

About 5,7,8-trimethyl-2-phenyl-4H-1,4-benzoxazin-3-one

5,7,8-trimethyl-2-phenyl-4H-1,4-benzoxazin-3-one (PubChem CID 42625264) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 5,7,8-trimethyl-2-phenyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5,7,8-trimethyl-2-phenyl-4H-1,4-benzoxazin-3-one
PubChem CID42625264
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name5,7,8-trimethyl-2-phenyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C)c2c(c1C)OC(c1ccccc1)C(=O)N2
InChIInChI=1S/C17H17NO2/c1-10-9-11(2)14-15(12(10)3)20-16(17(19)18-14)13-7-5-4-6-8-13/h4-9,16H,1-3H3,(H,18,19)
InChIKeyWPEKALBNIQKDGZ-UHFFFAOYSA-N
XLogP3.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7,8-trimethyl-2-phenyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5,7,8-trimethyl-2-phenyl-4H-1,4-benzoxazin-3-one (CID 42625264) is 5,7,8-trimethyl-2-phenyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5,7,8-trimethyl-2-phenyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5,7,8-trimethyl-2-phenyl-4H-1,4-benzoxazin-3-one is Cc1cc(C)c2c(c1C)OC(c1ccccc1)C(=O)N2.
What is the InChIKey of 5,7,8-trimethyl-2-phenyl-4H-1,4-benzoxazin-3-one?
The InChIKey is WPEKALBNIQKDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-10-9-11(2)14-15(12(10)3)20-16(17(19)18-14)13-7-5-4-6-8-13/h4-9,16H,1-3H3,(H,18,19).
What are the key properties of 5,7,8-trimethyl-2-phenyl-4H-1,4-benzoxazin-3-one?
5,7,8-trimethyl-2-phenyl-4H-1,4-benzoxazin-3-one has a molecular weight of 267.33 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,8-trimethyl-2-phenyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 42625264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).