6-(4-hydroxyphenyl)-4-propan-2-yl-1,4-benzoxazin-3-one

C17H17NO3 — CID 155554935

IUPAC6-(4-hydroxyphenyl)-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)COc2ccc(-c3ccc(O)cc3)cc21
InChIInChI=1S/C17H17NO3/c1-11(2)18-15-9-13(12-3-6-14(19)7-4-12)5-8-16(15)21-10-17(18)20/h3-9,11,19H,10H2,1-2H3
InChIKeyCSMYMMDIUMRDRQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.19
Rot. Bonds2

About 6-(4-hydroxyphenyl)-4-propan-2-yl-1,4-benzoxazin-3-one

6-(4-hydroxyphenyl)-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 155554935) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 6-(4-hydroxyphenyl)-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-hydroxyphenyl)-4-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID155554935
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name6-(4-hydroxyphenyl)-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)COc2ccc(-c3ccc(O)cc3)cc21
InChIInChI=1S/C17H17NO3/c1-11(2)18-15-9-13(12-3-6-14(19)7-4-12)5-8-16(15)21-10-17(18)20/h3-9,11,19H,10H2,1-2H3
InChIKeyCSMYMMDIUMRDRQ-UHFFFAOYSA-N
XLogP3.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxyphenyl)-4-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-hydroxyphenyl)-4-propan-2-yl-1,4-benzoxazin-3-one (CID 155554935) is 6-(4-hydroxyphenyl)-4-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-hydroxyphenyl)-4-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-hydroxyphenyl)-4-propan-2-yl-1,4-benzoxazin-3-one is CC(C)N1C(=O)COc2ccc(-c3ccc(O)cc3)cc21.
What is the InChIKey of 6-(4-hydroxyphenyl)-4-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is CSMYMMDIUMRDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11(2)18-15-9-13(12-3-6-14(19)7-4-12)5-8-16(15)21-10-17(18)20/h3-9,11,19H,10H2,1-2H3.
What are the key properties of 6-(4-hydroxyphenyl)-4-propan-2-yl-1,4-benzoxazin-3-one?
6-(4-hydroxyphenyl)-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 283.33 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxyphenyl)-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 155554935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).