2,2,4-trimethyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one

C20H19NO3 — CID 6449468

IUPAC2,2,4-trimethyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(C)(C)Oc2cc(C(=O)/C=C/c3ccccc3)ccc21
InChIInChI=1S/C20H19NO3/c1-20(2)19(23)21(3)16-11-10-15(13-18(16)24-20)17(22)12-9-14-7-5-4-6-8-14/h4-13H,1-3H3/b12-9+
InChIKeyCLMNOXZXAXYHMF-FMIVXFBMSA-N
MW321.38 g/mol
LogP3.72
Rot. Bonds3

About 2,2,4-trimethyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one

2,2,4-trimethyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one (PubChem CID 6449468) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2,2,4-trimethyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2,4-trimethyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one
PubChem CID6449468
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name2,2,4-trimethyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(C)(C)Oc2cc(C(=O)/C=C/c3ccccc3)ccc21
InChIInChI=1S/C20H19NO3/c1-20(2)19(23)21(3)16-11-10-15(13-18(16)24-20)17(22)12-9-14-7-5-4-6-8-14/h4-13H,1-3H3/b12-9+
InChIKeyCLMNOXZXAXYHMF-FMIVXFBMSA-N
XLogP3.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.72
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 2,2,4-trimethyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2,2,4-trimethyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one (CID 6449468) is 2,2,4-trimethyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2,4-trimethyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2,4-trimethyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one is CN1C(=O)C(C)(C)Oc2cc(C(=O)/C=C/c3ccccc3)ccc21.
What is the InChIKey of 2,2,4-trimethyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one?
The InChIKey is CLMNOXZXAXYHMF-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H19NO3/c1-20(2)19(23)21(3)16-11-10-15(13-18(16)24-20)17(22)12-9-14-7-5-4-6-8-14/h4-13H,1-3H3/b12-9+.
What are the key properties of 2,2,4-trimethyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one?
2,2,4-trimethyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one has a molecular weight of 321.38 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 6449468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).