(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

C21H20O5 — CID 7515271

IUPAC(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
SMILESCCOc1cc2c(cc1/C=C/C(=O)c1ccc3c(c1)OCO3)O[C@@H](C)C2
InChIInChI=1S/C21H20O5/c1-3-23-19-11-16-8-13(2)26-20(16)10-15(19)4-6-17(22)14-5-7-18-21(9-14)25-12-24-18/h4-7,9-11,13H,3,8,12H2,1-2H3/b6-4+/t13-/m0/s1
InChIKeyVLZQQXWFKGOHRU-BPJJOFIESA-N
MW352.39 g/mol
LogP4.03
Rot. Bonds5

About (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

(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 (PubChem CID 7515271) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7515271
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(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
SMILESCCOc1cc2c(cc1/C=C/C(=O)c1ccc3c(c1)OCO3)O[C@@H](C)C2
InChIInChI=1S/C21H20O5/c1-3-23-19-11-16-8-13(2)26-20(16)10-15(19)4-6-17(22)14-5-7-18-21(9-14)25-12-24-18/h4-7,9-11,13H,3,8,12H2,1-2H3/b6-4+/t13-/m0/s1
InChIKeyVLZQQXWFKGOHRU-BPJJOFIESA-N
XLogP4.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638189
(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
(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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 55340934
(E)-N-(3,4-dimethoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999490
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc2c(cc1/C=C/C(=O)c1ccc3c(c1)OCO3)O[C@@H](C)C2.
What is the InChIKey of (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?
The InChIKey is VLZQQXWFKGOHRU-BPJJOFIESA-N. The full InChI is InChI=1S/C21H20O5/c1-3-23-19-11-16-8-13(2)26-20(16)10-15(19)4-6-17(22)14-5-7-18-21(9-14)25-12-24-18/h4-7,9-11,13H,3,8,12H2,1-2H3/b6-4+/t13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 352.39 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7515271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).