(2E)-2-[(4,6-dimethoxy-3-pyridinyl)methylidene]-4-ethyl-3H-1,4-benzoxazine

C18H20N2O3 — CID 134915989

IUPAC(2E)-2-[(4,6-dimethoxy-3-pyridinyl)methylidene]-4-ethyl-3H-1,4-benzoxazine
SMILESCCN1C/C(=C\c2cnc(OC)cc2OC)Oc2ccccc21
InChIInChI=1S/C18H20N2O3/c1-4-20-12-14(23-16-8-6-5-7-15(16)20)9-13-11-19-18(22-3)10-17(13)21-2/h5-11H,4,12H2,1-3H3/b14-9+
InChIKeyNYJQYAYMAPIWDL-NTEUORMPSA-N
MW312.37 g/mol
LogP3.36
Rot. Bonds4

About (2E)-2-[(4,6-dimethoxy-3-pyridinyl)methylidene]-4-ethyl-3H-1,4-benzoxazine

(2E)-2-[(4,6-dimethoxy-3-pyridinyl)methylidene]-4-ethyl-3H-1,4-benzoxazine (PubChem CID 134915989) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2E)-2-[(4,6-dimethoxy-3-pyridinyl)methylidene]-4-ethyl-3H-1,4-benzoxazine.

Molecular Properties

Compound Name(2E)-2-[(4,6-dimethoxy-3-pyridinyl)methylidene]-4-ethyl-3H-1,4-benzoxazine
PubChem CID134915989
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(2E)-2-[(4,6-dimethoxy-3-pyridinyl)methylidene]-4-ethyl-3H-1,4-benzoxazine
SMILESCCN1C/C(=C\c2cnc(OC)cc2OC)Oc2ccccc21
InChIInChI=1S/C18H20N2O3/c1-4-20-12-14(23-16-8-6-5-7-15(16)20)9-13-11-19-18(22-3)10-17(13)21-2/h5-11H,4,12H2,1-3H3/b14-9+
InChIKeyNYJQYAYMAPIWDL-NTEUORMPSA-N
XLogP3.36
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4,6-dimethoxy-3-pyridinyl)methylidene]-4-ethyl-3H-1,4-benzoxazine?
The IUPAC name of (2E)-2-[(4,6-dimethoxy-3-pyridinyl)methylidene]-4-ethyl-3H-1,4-benzoxazine (CID 134915989) is (2E)-2-[(4,6-dimethoxy-3-pyridinyl)methylidene]-4-ethyl-3H-1,4-benzoxazine.
What is the SMILES notation for (2E)-2-[(4,6-dimethoxy-3-pyridinyl)methylidene]-4-ethyl-3H-1,4-benzoxazine?
The canonical SMILES for (2E)-2-[(4,6-dimethoxy-3-pyridinyl)methylidene]-4-ethyl-3H-1,4-benzoxazine is CCN1C/C(=C\c2cnc(OC)cc2OC)Oc2ccccc21.
What is the InChIKey of (2E)-2-[(4,6-dimethoxy-3-pyridinyl)methylidene]-4-ethyl-3H-1,4-benzoxazine?
The InChIKey is NYJQYAYMAPIWDL-NTEUORMPSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-4-20-12-14(23-16-8-6-5-7-15(16)20)9-13-11-19-18(22-3)10-17(13)21-2/h5-11H,4,12H2,1-3H3/b14-9+.
What are the key properties of (2E)-2-[(4,6-dimethoxy-3-pyridinyl)methylidene]-4-ethyl-3H-1,4-benzoxazine?
(2E)-2-[(4,6-dimethoxy-3-pyridinyl)methylidene]-4-ethyl-3H-1,4-benzoxazine has a molecular weight of 312.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4,6-dimethoxy-3-pyridinyl)methylidene]-4-ethyl-3H-1,4-benzoxazine is sourced from PubChem (CID 134915989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).