3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one

C19H17NO4 — CID 135930763

IUPAC3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one
SMILESCCOc1ccc(C(O)=Cc2nc3ccc(C)cc3oc2=O)cc1
InChIInChI=1S/C19H17NO4/c1-3-23-14-7-5-13(6-8-14)17(21)11-16-19(22)24-18-10-12(2)4-9-15(18)20-16/h4-11,21H,3H2,1-2H3
InChIKeyFURCCELIQBYHHA-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.95
Rot. Bonds4

About 3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one

3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one (PubChem CID 135930763) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one
PubChem CID135930763
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one
SMILESCCOc1ccc(C(O)=Cc2nc3ccc(C)cc3oc2=O)cc1
InChIInChI=1S/C19H17NO4/c1-3-23-14-7-5-13(6-8-14)17(21)11-16-19(22)24-18-10-12(2)4-9-15(18)20-16/h4-11,21H,3H2,1-2H3
InChIKeyFURCCELIQBYHHA-UHFFFAOYSA-N
XLogP3.95
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one?
The IUPAC name of 3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one (CID 135930763) is 3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one is CCOc1ccc(C(O)=Cc2nc3ccc(C)cc3oc2=O)cc1.
What is the InChIKey of 3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one?
The InChIKey is FURCCELIQBYHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-3-23-14-7-5-13(6-8-14)17(21)11-16-19(22)24-18-10-12(2)4-9-15(18)20-16/h4-11,21H,3H2,1-2H3.
What are the key properties of 3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one?
3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one has a molecular weight of 323.35 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxyphenyl)-2-hydroxyethenyl]-7-methyl-1,4-benzoxazin-2-one is sourced from PubChem (CID 135930763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).