3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one

C19H17NO3 — CID 136882685

IUPAC3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
SMILESCCc1ccc(C(O)=Cc2nc3cc(C)ccc3oc2=O)cc1
InChIInChI=1S/C19H17NO3/c1-3-13-5-7-14(8-6-13)17(21)11-16-19(22)23-18-9-4-12(2)10-15(18)20-16/h4-11,21H,3H2,1-2H3
InChIKeyKKTFKMCORQKNDO-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.11
Rot. Bonds3

About 3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one

3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one (PubChem CID 136882685) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
PubChem CID136882685
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
SMILESCCc1ccc(C(O)=Cc2nc3cc(C)ccc3oc2=O)cc1
InChIInChI=1S/C19H17NO3/c1-3-13-5-7-14(8-6-13)17(21)11-16-19(22)23-18-9-4-12(2)10-15(18)20-16/h4-11,21H,3H2,1-2H3
InChIKeyKKTFKMCORQKNDO-UHFFFAOYSA-N
XLogP4.11
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.11
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

(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
(3E)-6-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135543153
(3Z)-3-[(3E)-4-(4-fluorophenyl)-2-oxobut-3-enylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135451172
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
(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
6-Methyl-3-phenyl-2H-1,4-benzoxazin-2-one
CID 374657
(3Z)-3-[2-(2-chlorophenyl)-2-oxo-ethylidene]-4H-1,4-benzoxazin-2-one
CID 136203814

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one?
The IUPAC name of 3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one (CID 136882685) is 3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one is CCc1ccc(C(O)=Cc2nc3cc(C)ccc3oc2=O)cc1.
What is the InChIKey of 3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one?
The InChIKey is KKTFKMCORQKNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-3-13-5-7-14(8-6-13)17(21)11-16-19(22)23-18-9-4-12(2)10-15(18)20-16/h4-11,21H,3H2,1-2H3.
What are the key properties of 3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one?
3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one has a molecular weight of 307.35 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one is sourced from PubChem (CID 136882685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).