(E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one

C19H15NO4 — CID 7947961

IUPAC(E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one
SMILESCCc1ccc(/C=C/C(=O)c2cc3ccccc3o2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15NO4/c1-2-14-9-7-13(11-16(14)20(22)23)8-10-17(21)19-12-15-5-3-4-6-18(15)24-19/h3-12H,2H2,1H3/b10-8+
InChIKeyZIDPZZHKJHZKJL-CSKARUKUSA-N
MW321.33 g/mol
LogP4.80
Rot. Bonds5

About (E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one

(E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one (PubChem CID 7947961) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is (E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one
PubChem CID7947961
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name(E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one
SMILESCCc1ccc(/C=C/C(=O)c2cc3ccccc3o2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15NO4/c1-2-14-9-7-13(11-16(14)20(22)23)8-10-17(21)19-12-15-5-3-4-6-18(15)24-19/h3-12H,2H2,1H3/b10-8+
InChIKeyZIDPZZHKJHZKJL-CSKARUKUSA-N
XLogP4.80
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 4797263
(E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 7946272
1-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 3972941
(E)-1-(1-benzofuran-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 6019404
4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8830775
1-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 3907215
1-(1-benzofuran-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4041105
(E)-1-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6040937
2-[4-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 4812885
(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7945917
N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide
CID 3893635
3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 6010921

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one (CID 7947961) is (E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one is CCc1ccc(/C=C/C(=O)c2cc3ccccc3o2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is ZIDPZZHKJHZKJL-CSKARUKUSA-N. The full InChI is InChI=1S/C19H15NO4/c1-2-14-9-7-13(11-16(14)20(22)23)8-10-17(21)19-12-15-5-3-4-6-18(15)24-19/h3-12H,2H2,1H3/b10-8+.
What are the key properties of (E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one?
(E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 321.33 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 7947961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).