(E)-3-(2,5-dimethoxyphenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one

C20H20O4 — CID 7649118

IUPAC(E)-3-(2,5-dimethoxyphenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccc3c(c2)C[C@H](C)O3)c1
InChIInChI=1S/C20H20O4/c1-13-10-16-11-14(5-8-20(16)24-13)18(21)7-4-15-12-17(22-2)6-9-19(15)23-3/h4-9,11-13H,10H2,1-3H3/b7-4+/t13-/m0/s1
InChIKeyRMSOACOAAUKODE-LVDDQXARSA-N
MW324.38 g/mol
LogP3.92
Rot. Bonds5

About (E)-3-(2,5-dimethoxyphenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one

(E)-3-(2,5-dimethoxyphenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one (PubChem CID 7649118) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one
PubChem CID7649118
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccc3c(c2)C[C@H](C)O3)c1
InChIInChI=1S/C20H20O4/c1-13-10-16-11-14(5-8-20(16)24-13)18(21)7-4-15-12-17(22-2)6-9-19(15)23-3/h4-9,11-13H,10H2,1-3H3/b7-4+/t13-/m0/s1
InChIKeyRMSOACOAAUKODE-LVDDQXARSA-N
XLogP3.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
CID 6288850
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
(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
(3-methoxyphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297098
(E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 6048491
(Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one
CID 92966641
[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 6124750
(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
N-(4-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 44782602
(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
CID 9478071
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 5340533
(E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 7946123

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one (CID 7649118) is (E)-3-(2,5-dimethoxyphenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one is COc1ccc(OC)c(/C=C/C(=O)c2ccc3c(c2)C[C@H](C)O3)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one?
The InChIKey is RMSOACOAAUKODE-LVDDQXARSA-N. The full InChI is InChI=1S/C20H20O4/c1-13-10-16-11-14(5-8-20(16)24-13)18(21)7-4-15-12-17(22-2)6-9-19(15)23-3/h4-9,11-13H,10H2,1-3H3/b7-4+/t13-/m0/s1.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one?
(E)-3-(2,5-dimethoxyphenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one has a molecular weight of 324.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one is sourced from PubChem (CID 7649118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).