6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1,4-benzoxazin-3-one

C21H17NO3 — CID 148551789

IUPAC6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1,4-benzoxazin-3-one
SMILESCc1ccc(N2C(=O)COc3ccc(-c4ccc(O)cc4)cc32)cc1
InChIInChI=1S/C21H17NO3/c1-14-2-7-17(8-3-14)22-19-12-16(15-4-9-18(23)10-5-15)6-11-20(19)25-13-21(22)24/h2-12,23H,13H2,1H3
InChIKeyMTHIHJSNXDLNIF-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.42
Rot. Bonds2

About 6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1,4-benzoxazin-3-one

6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1,4-benzoxazin-3-one (PubChem CID 148551789) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1,4-benzoxazin-3-one
PubChem CID148551789
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1,4-benzoxazin-3-one
SMILESCc1ccc(N2C(=O)COc3ccc(-c4ccc(O)cc4)cc32)cc1
InChIInChI=1S/C21H17NO3/c1-14-2-7-17(8-3-14)22-19-12-16(15-4-9-18(23)10-5-15)6-11-20(19)25-13-21(22)24/h2-12,23H,13H2,1H3
InChIKeyMTHIHJSNXDLNIF-UHFFFAOYSA-N
XLogP4.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.42
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-(4-methylphenyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1,4-benzoxazin-3-one (CID 148551789) is 6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1,4-benzoxazin-3-one is Cc1ccc(N2C(=O)COc3ccc(-c4ccc(O)cc4)cc32)cc1.
What is the InChIKey of 6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1,4-benzoxazin-3-one?
The InChIKey is MTHIHJSNXDLNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-14-2-7-17(8-3-14)22-19-12-16(15-4-9-18(23)10-5-15)6-11-20(19)25-13-21(22)24/h2-12,23H,13H2,1H3.
What are the key properties of 6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1,4-benzoxazin-3-one?
6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1,4-benzoxazin-3-one has a molecular weight of 331.37 g/mol, XLogP of 4.42, 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-(4-methylphenyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 148551789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).