(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one

C24H27N3O5 — CID 46798242

IUPAC(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1cc2c(cc1/C=C/C(=O)N1CCN(c3ccccc3[N+](=O)[O-])CC1)OC(C)C2
InChIInChI=1S/C24H27N3O5/c1-3-31-22-16-19-14-17(2)32-23(19)15-18(22)8-9-24(28)26-12-10-25(11-13-26)20-6-4-5-7-21(20)27(29)30/h4-9,15-17H,3,10-14H2,1-2H3/b9-8+
InChIKeyFNECFICGNHZEPF-CMDGGOBGSA-N
MW437.50 g/mol
LogP3.68
Rot. Bonds6

About (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 46798242) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID46798242
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1cc2c(cc1/C=C/C(=O)N1CCN(c3ccccc3[N+](=O)[O-])CC1)OC(C)C2
InChIInChI=1S/C24H27N3O5/c1-3-31-22-16-19-14-17(2)32-23(19)15-18(22)8-9-24(28)26-12-10-25(11-13-26)20-6-4-5-7-21(20)27(29)30/h4-9,15-17H,3,10-14H2,1-2H3/b9-8+
InChIKeyFNECFICGNHZEPF-CMDGGOBGSA-N
XLogP3.68
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 9243084
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946613
(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 26556275
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 9410925
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one
CID 7096765
(E)-3-[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 8896551
(E)-3-[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 8896547
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 55872656
(E)-3-(2-ethoxyphenyl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 31523293
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
CID 55430181
(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-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (CID 46798242) is (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is CCOc1cc2c(cc1/C=C/C(=O)N1CCN(c3ccccc3[N+](=O)[O-])CC1)OC(C)C2.
What is the InChIKey of (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is FNECFICGNHZEPF-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-3-31-22-16-19-14-17(2)32-23(19)15-18(22)8-9-24(28)26-12-10-25(11-13-26)20-6-4-5-7-21(20)27(29)30/h4-9,15-17H,3,10-14H2,1-2H3/b9-8+.
What are the key properties of (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 437.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46798242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).