(E)-1-(4-acetylpiperazin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)but-2-ene-1,4-dione

C18H20N2O4 — CID 171527617

IUPAC(E)-1-(4-acetylpiperazin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)but-2-ene-1,4-dione
SMILESCC(=O)N1CCN(C(=O)/C=C/C(=O)c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C18H20N2O4/c1-13(21)19-7-9-20(10-8-19)18(23)5-3-16(22)14-2-4-17-15(12-14)6-11-24-17/h2-5,12H,6-11H2,1H3/b5-3+
InChIKeyCDYFTZSQHCIVCH-HWKANZROSA-N
MW328.37 g/mol
LogP1.05
Rot. Bonds3

About (E)-1-(4-acetylpiperazin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)but-2-ene-1,4-dione

(E)-1-(4-acetylpiperazin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)but-2-ene-1,4-dione (PubChem CID 171527617) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (E)-1-(4-acetylpiperazin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-(4-acetylpiperazin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)but-2-ene-1,4-dione
PubChem CID171527617
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(E)-1-(4-acetylpiperazin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)but-2-ene-1,4-dione
SMILESCC(=O)N1CCN(C(=O)/C=C/C(=O)c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C18H20N2O4/c1-13(21)19-7-9-20(10-8-19)18(23)5-3-16(22)14-2-4-17-15(12-14)6-11-24-17/h2-5,12H,6-11H2,1H3/b5-3+
InChIKeyCDYFTZSQHCIVCH-HWKANZROSA-N
XLogP1.05
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.05
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

2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802210
(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 170838343
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
1-(2,3-dihydro-1-benzofuran-5-yl)-3-ethylpent-2-en-1-one
CID 103458963
(E)-N-cyclobutyl-4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobut-2-enamide
CID 171527682
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazin-1-yl]ethanone
CID 163350132
2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 37439719
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one
CID 126809497
(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
CID 24669752
[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 110814917
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 156783239

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)but-2-ene-1,4-dione?
The IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)but-2-ene-1,4-dione (CID 171527617) is (E)-1-(4-acetylpiperazin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)but-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-(4-acetylpiperazin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)but-2-ene-1,4-dione?
The canonical SMILES for (E)-1-(4-acetylpiperazin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)but-2-ene-1,4-dione is CC(=O)N1CCN(C(=O)/C=C/C(=O)c2ccc3c(c2)CCO3)CC1.
What is the InChIKey of (E)-1-(4-acetylpiperazin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)but-2-ene-1,4-dione?
The InChIKey is CDYFTZSQHCIVCH-HWKANZROSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-13(21)19-7-9-20(10-8-19)18(23)5-3-16(22)14-2-4-17-15(12-14)6-11-24-17/h2-5,12H,6-11H2,1H3/b5-3+.
What are the key properties of (E)-1-(4-acetylpiperazin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)but-2-ene-1,4-dione?
(E)-1-(4-acetylpiperazin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)but-2-ene-1,4-dione has a molecular weight of 328.37 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-acetylpiperazin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)but-2-ene-1,4-dione is sourced from PubChem (CID 171527617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).