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

C18H15NO3 — CID 6449466

IUPAC4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(C(=O)/C=C/c3ccccc3)ccc21
InChIInChI=1S/C18H15NO3/c1-19-15-9-8-14(11-17(15)22-12-18(19)21)16(20)10-7-13-5-3-2-4-6-13/h2-11H,12H2,1H3/b10-7+
InChIKeyMDJXVHUTJSOPKH-JXMROGBWSA-N
MW293.32 g/mol
LogP2.94
Rot. Bonds3

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

4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one (PubChem CID 6449466) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one
PubChem CID6449466
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(C(=O)/C=C/c3ccccc3)ccc21
InChIInChI=1S/C18H15NO3/c1-19-15-9-8-14(11-17(15)22-12-18(19)21)16(20)10-7-13-5-3-2-4-6-13/h2-11H,12H2,1H3/b10-7+
InChIKeyMDJXVHUTJSOPKH-JXMROGBWSA-N
XLogP2.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.94
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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Related Compounds

N-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide
CID 10610532
(E)-3-(4-aminophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enamide
CID 84552139
(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one
CID 6025416
3-[3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-oxoprop-1-enyl]benzoic acid
CID 126801695
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
ethane;4-methyl-1,4-benzoxazin-3-one
CID 91027337
4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 116994835
7-acetyl-4-phenyl-1,4-benzoxazin-3-one
CID 166716218
(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832
7-tert-butyl-4-methyl-1,4-benzoxazin-3-one
CID 59264598
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one (CID 6449466) is 4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one is CN1C(=O)COc2cc(C(=O)/C=C/c3ccccc3)ccc21.
What is the InChIKey of 4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one?
The InChIKey is MDJXVHUTJSOPKH-JXMROGBWSA-N. The full InChI is InChI=1S/C18H15NO3/c1-19-15-9-8-14(11-17(15)22-12-18(19)21)16(20)10-7-13-5-3-2-4-6-13/h2-11H,12H2,1H3/b10-7+.
What are the key properties of 4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one?
4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one has a molecular weight of 293.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 6449466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).