2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone

C20H21NO4 — CID 43062738

IUPAC2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
SMILESC=CCc1cc(C(=O)N2CCOc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C20H21NO4/c1-4-7-14-12-15(13-18(23-2)19(14)24-3)20(22)21-10-11-25-17-9-6-5-8-16(17)21/h4-6,8-9,12-13H,1,7,10-11H2,2-3H3
InChIKeyABGAAAJWYBCSHV-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.47
Rot. Bonds5

About 2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone

2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone (PubChem CID 43062738) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
PubChem CID43062738
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
SMILESC=CCc1cc(C(=O)N2CCOc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C20H21NO4/c1-4-7-14-12-15(13-18(23-2)19(14)24-3)20(22)21-10-11-25-17-9-6-5-8-16(17)21/h4-6,8-9,12-13H,1,7,10-11H2,2-3H3
InChIKeyABGAAAJWYBCSHV-UHFFFAOYSA-N
XLogP3.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone (CID 43062738) is 2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone is C=CCc1cc(C(=O)N2CCOc3ccccc32)cc(OC)c1OC.
What is the InChIKey of 2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone?
The InChIKey is ABGAAAJWYBCSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-4-7-14-12-15(13-18(23-2)19(14)24-3)20(22)21-10-11-25-17-9-6-5-8-16(17)21/h4-6,8-9,12-13H,1,7,10-11H2,2-3H3.
What are the key properties of 2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone?
2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone has a molecular weight of 339.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone is sourced from PubChem (CID 43062738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).