4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate

C19H14NO6- — CID 8830775

IUPAC4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate
SMILESCCOc1cccc2cc(C(=O)/C=C/c3ccc([O-])c([N+](=O)[O-])c3)oc12
InChIInChI=1S/C19H15NO6/c1-2-25-17-5-3-4-13-11-18(26-19(13)17)16(22)9-7-12-6-8-15(21)14(10-12)20(23)24/h3-11,21H,2H2,1H3/p-1/b9-7+
InChIKeyBWNJGHCDQLDJHH-VQHVLOKHSA-M
MW352.32 g/mol
LogP3.71
Rot. Bonds6

About 4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate

4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate (PubChem CID 8830775) has the molecular formula C19H14NO6- and a molecular weight of 352.32 g/mol. Its IUPAC name is 4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate
PubChem CID8830775
Molecular FormulaC19H14NO6-
Molecular Weight352.32 g/mol
Exact Mass352.08
IUPAC Name4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate
SMILESCCOc1cccc2cc(C(=O)/C=C/c3ccc([O-])c([N+](=O)[O-])c3)oc12
InChIInChI=1S/C19H15NO6/c1-2-25-17-5-3-4-13-11-18(26-19(13)17)16(22)9-7-12-6-8-15(21)14(10-12)20(23)24/h3-11,21H,2H2,1H3/p-1/b9-7+
InChIKeyBWNJGHCDQLDJHH-VQHVLOKHSA-M
XLogP3.71
TPSA105.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.71
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)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 8830605
(E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one
CID 7947961
(E)-1-(1-benzofuran-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 6019404
(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-phenylprop-2-en-1-one
CID 8830594
3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride
CID 70634731
4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8858881
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 27112651
(2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76856945
1-(7-prop-2-enoxy-1-benzofuran-2-yl)ethanone
CID 175384005
(E)-3-(4-acetamidophenyl)-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]prop-2-enamide
CID 55511037
4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 7528824
(E)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544336

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate?
The IUPAC name of 4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate (CID 8830775) is 4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate.
What is the SMILES notation for 4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate?
The canonical SMILES for 4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate is CCOc1cccc2cc(C(=O)/C=C/c3ccc([O-])c([N+](=O)[O-])c3)oc12.
What is the InChIKey of 4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate?
The InChIKey is BWNJGHCDQLDJHH-VQHVLOKHSA-M. The full InChI is InChI=1S/C19H15NO6/c1-2-25-17-5-3-4-13-11-18(26-19(13)17)16(22)9-7-12-6-8-15(21)14(10-12)20(23)24/h3-11,21H,2H2,1H3/p-1/b9-7+.
What are the key properties of 4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate?
4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate has a molecular weight of 352.32 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate is sourced from PubChem (CID 8830775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).