(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone

C19H19NO3 — CID 51065339

IUPAC(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CC(C)Oc3ccccc32)cc1
InChIInChI=1S/C19H19NO3/c1-3-12-22-16-10-8-15(9-11-16)19(21)20-13-14(2)23-18-7-5-4-6-17(18)20/h3-11,14H,1,12-13H2,2H3
InChIKeyVKJSQJVDYMABNO-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.68
Rot. Bonds4

About (2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone

(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone (PubChem CID 51065339) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone
PubChem CID51065339
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CC(C)Oc3ccccc32)cc1
InChIInChI=1S/C19H19NO3/c1-3-12-22-16-10-8-15(9-11-16)19(21)20-13-14(2)23-18-7-5-4-6-17(18)20/h3-11,14H,1,12-13H2,2H3
InChIKeyVKJSQJVDYMABNO-UHFFFAOYSA-N
XLogP3.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone?
The IUPAC name of (2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone (CID 51065339) is (2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for (2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone?
The canonical SMILES for (2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone is C=CCOc1ccc(C(=O)N2CC(C)Oc3ccccc32)cc1.
What is the InChIKey of (2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone?
The InChIKey is VKJSQJVDYMABNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-12-22-16-10-8-15(9-11-16)19(21)20-13-14(2)23-18-7-5-4-6-17(18)20/h3-11,14H,1,12-13H2,2H3.
What are the key properties of (2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone?
(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone has a molecular weight of 309.37 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 51065339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).