3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-methyl-1,4-benzoxazin-2-one

C18H15NO3 — CID 135543153

IUPAC3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-methyl-1,4-benzoxazin-2-one
SMILESCc1ccc(/C(O)=C/c2nc3cc(C)ccc3oc2=O)cc1
InChIInChI=1S/C18H15NO3/c1-11-3-6-13(7-4-11)16(20)10-15-18(21)22-17-8-5-12(2)9-14(17)19-15/h3-10,20H,1-2H3/b16-10-
InChIKeySQOKUOQMYDOYHD-YBEGLDIGSA-N
MW293.32 g/mol
LogP3.86
Rot. Bonds2

About 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-methyl-1,4-benzoxazin-2-one

3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-methyl-1,4-benzoxazin-2-one (PubChem CID 135543153) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-methyl-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-methyl-1,4-benzoxazin-2-one
PubChem CID135543153
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-methyl-1,4-benzoxazin-2-one
SMILESCc1ccc(/C(O)=C/c2nc3cc(C)ccc3oc2=O)cc1
InChIInChI=1S/C18H15NO3/c1-11-3-6-13(7-4-11)16(20)10-15-18(21)22-17-8-5-12(2)9-14(17)19-15/h3-10,20H,1-2H3/b16-10-
InChIKeySQOKUOQMYDOYHD-YBEGLDIGSA-N
XLogP3.86
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.86
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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Related Compounds

3-(3,3-Dimethyl-2-oxobutylidene)-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135446767
(3Z)-6-methyl-3-(2-oxo-2-phenylethylidene)-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135403477
3-[(Z)-2-hydroxy-2-phenylethenyl]-2H-1,4-benzoxazin-2-one
CID 135419063
(3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzoxazin-2-one
CID 135420902
3-[(Z)-2-(4-bromophenyl)-2-hydroxyethenyl]-2H-1,4-benzoxazin-2-one
CID 135421120
(3Z)-3-[(3E)-4-(4-fluorophenyl)-2-oxobut-3-enylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135451172
3-(4-methoxyphenyl)-2H-1,4-benzoxazine
CID 1481803
3-(4-methoxyphenyl)-6-methyl-2H-1,4-benzoxazine
CID 1489664
3-(2-oxo-4-phenyl-3-buten-1-ylidene)-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135460374
(3E)-3-[(2-methoxyanilino)methylidene]chromene-2,4-dione
CID 135464796
(3Z)-6-methyl-3-(4-methyl-2-oxo-pentylidene)-4H-1,4-benzoxazin-2-one
CID 135473953
(3E)-3-(3,3-dimethyl-2-oxobutylidene)-6-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135469893

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-methyl-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-methyl-1,4-benzoxazin-2-one (CID 135543153) is 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-methyl-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-methyl-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-methyl-1,4-benzoxazin-2-one is Cc1ccc(/C(O)=C/c2nc3cc(C)ccc3oc2=O)cc1.
What is the InChIKey of 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-methyl-1,4-benzoxazin-2-one?
The InChIKey is SQOKUOQMYDOYHD-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H15NO3/c1-11-3-6-13(7-4-11)16(20)10-15-18(21)22-17-8-5-12(2)9-14(17)19-15/h3-10,20H,1-2H3/b16-10-.
What are the key properties of 3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-methyl-1,4-benzoxazin-2-one?
3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-methyl-1,4-benzoxazin-2-one has a molecular weight of 293.32 g/mol, XLogP of 3.86, 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]-6-methyl-1,4-benzoxazin-2-one is sourced from PubChem (CID 135543153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).