6-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one

C22H21NO5 — CID 7638189

IUPAC6-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESCCOc1cc2c(cc1/C=C/C(=O)c1ccc3c(c1)NC(=O)CO3)O[C@@H](C)C2
InChIInChI=1S/C22H21NO5/c1-3-26-20-11-16-8-13(2)28-21(16)10-15(20)4-6-18(24)14-5-7-19-17(9-14)23-22(25)12-27-19/h4-7,9-11,13H,3,8,12H2,1-2H3,(H,23,25)/b6-4+/t13-/m0/s1
InChIKeyWYWOYHWDBRIYGH-BPJJOFIESA-N
MW379.41 g/mol
LogP3.64
Rot. Bonds5

About 6-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one

6-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 7638189) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 6-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one
PubChem CID7638189
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name6-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESCCOc1cc2c(cc1/C=C/C(=O)c1ccc3c(c1)NC(=O)CO3)O[C@@H](C)C2
InChIInChI=1S/C22H21NO5/c1-3-26-20-11-16-8-13(2)28-21(16)10-15(20)4-6-18(24)14-5-7-19-17(9-14)23-22(25)12-27-19/h4-7,9-11,13H,3,8,12H2,1-2H3,(H,23,25)/b6-4+/t13-/m0/s1
InChIKeyWYWOYHWDBRIYGH-BPJJOFIESA-N
XLogP3.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1,3-benzodioxol-5-yl)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one
CID 7515271
(E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 7946123
(E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 9448630
6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638176
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946613
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638104
(E)-N-(4-acetylphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999458
4-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9188066
methyl 3-[[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]amino]-4-methylbenzoate
CID 55339328
(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999789

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one (CID 7638189) is 6-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one is CCOc1cc2c(cc1/C=C/C(=O)c1ccc3c(c1)NC(=O)CO3)O[C@@H](C)C2.
What is the InChIKey of 6-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WYWOYHWDBRIYGH-BPJJOFIESA-N. The full InChI is InChI=1S/C22H21NO5/c1-3-26-20-11-16-8-13(2)28-21(16)10-15(20)4-6-18(24)14-5-7-19-17(9-14)23-22(25)12-27-19/h4-7,9-11,13H,3,8,12H2,1-2H3,(H,23,25)/b6-4+/t13-/m0/s1.
What are the key properties of 6-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
6-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 379.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 7638189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).