2,4-dimethyl-7-(2-phenylprop-2-enoyl)-1,4-benzoxazin-3-one

C19H17NO3 — CID 3077708

IUPAC2,4-dimethyl-7-(2-phenylprop-2-enoyl)-1,4-benzoxazin-3-one
SMILESC=C(C(=O)c1ccc2c(c1)OC(C)C(=O)N2C)c1ccccc1
InChIInChI=1S/C19H17NO3/c1-12(14-7-5-4-6-8-14)18(21)15-9-10-16-17(11-15)23-13(2)19(22)20(16)3/h4-11,13H,1H2,2-3H3
InChIKeyFXOOEZZTROBMDB-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.33
Rot. Bonds3

About 2,4-dimethyl-7-(2-phenylprop-2-enoyl)-1,4-benzoxazin-3-one

2,4-dimethyl-7-(2-phenylprop-2-enoyl)-1,4-benzoxazin-3-one (PubChem CID 3077708) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2,4-dimethyl-7-(2-phenylprop-2-enoyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,4-dimethyl-7-(2-phenylprop-2-enoyl)-1,4-benzoxazin-3-one
PubChem CID3077708
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name2,4-dimethyl-7-(2-phenylprop-2-enoyl)-1,4-benzoxazin-3-one
SMILESC=C(C(=O)c1ccc2c(c1)OC(C)C(=O)N2C)c1ccccc1
InChIInChI=1S/C19H17NO3/c1-12(14-7-5-4-6-8-14)18(21)15-9-10-16-17(11-15)23-13(2)19(22)20(16)3/h4-11,13H,1H2,2-3H3
InChIKeyFXOOEZZTROBMDB-UHFFFAOYSA-N
XLogP3.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-7-(2-phenylprop-2-enoyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2,4-dimethyl-7-(2-phenylprop-2-enoyl)-1,4-benzoxazin-3-one (CID 3077708) is 2,4-dimethyl-7-(2-phenylprop-2-enoyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,4-dimethyl-7-(2-phenylprop-2-enoyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2,4-dimethyl-7-(2-phenylprop-2-enoyl)-1,4-benzoxazin-3-one is C=C(C(=O)c1ccc2c(c1)OC(C)C(=O)N2C)c1ccccc1.
What is the InChIKey of 2,4-dimethyl-7-(2-phenylprop-2-enoyl)-1,4-benzoxazin-3-one?
The InChIKey is FXOOEZZTROBMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-12(14-7-5-4-6-8-14)18(21)15-9-10-16-17(11-15)23-13(2)19(22)20(16)3/h4-11,13H,1H2,2-3H3.
What are the key properties of 2,4-dimethyl-7-(2-phenylprop-2-enoyl)-1,4-benzoxazin-3-one?
2,4-dimethyl-7-(2-phenylprop-2-enoyl)-1,4-benzoxazin-3-one has a molecular weight of 307.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-7-(2-phenylprop-2-enoyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 3077708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).