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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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).