3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one

C17H13NO3 — CID 135420902

IUPAC3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one
SMILESCc1ccc(/C(O)=C/c2nc3ccccc3oc2=O)cc1
InChIInChI=1S/C17H13NO3/c1-11-6-8-12(9-7-11)15(19)10-14-17(20)21-16-5-3-2-4-13(16)18-14/h2-10,19H,1H3/b15-10-
InChIKeyLWKXKDSRUIRUIF-GDNBJRDFSA-N
MW279.30 g/mol
LogP3.55
Rot. Bonds2

About 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one

3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one (PubChem CID 135420902) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one
PubChem CID135420902
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one
SMILESCc1ccc(/C(O)=C/c2nc3ccccc3oc2=O)cc1
InChIInChI=1S/C17H13NO3/c1-11-6-8-12(9-7-11)15(19)10-14-17(20)21-16-5-3-2-4-13(16)18-14/h2-10,19H,1H3/b15-10-
InChIKeyLWKXKDSRUIRUIF-GDNBJRDFSA-N
XLogP3.55
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one (CID 135420902) is 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one is Cc1ccc(/C(O)=C/c2nc3ccccc3oc2=O)cc1.
What is the InChIKey of 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one?
The InChIKey is LWKXKDSRUIRUIF-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H13NO3/c1-11-6-8-12(9-7-11)15(19)10-14-17(20)21-16-5-3-2-4-13(16)18-14/h2-10,19H,1H3/b15-10-.
What are the key properties of 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one?
3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one has a molecular weight of 279.30 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 135420902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).