(E)-4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]but-3-en-2-one

C17H13NO5 — CID 704772

IUPAC(E)-4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1oc2ccc([N+](=O)[O-])cc2c1-c1ccc(C)o1
InChIInChI=1S/C17H13NO5/c1-10(19)3-6-16-17(15-7-4-11(2)22-15)13-9-12(18(20)21)5-8-14(13)23-16/h3-9H,1-2H3/b6-3+
InChIKeyYFRDEEWYSGSZEI-ZZXKWVIFSA-N
MW311.29 g/mol
LogP4.51
Rot. Bonds4

About (E)-4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]but-3-en-2-one

(E)-4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]but-3-en-2-one (PubChem CID 704772) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is (E)-4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]but-3-en-2-one
PubChem CID704772
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name(E)-4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1oc2ccc([N+](=O)[O-])cc2c1-c1ccc(C)o1
InChIInChI=1S/C17H13NO5/c1-10(19)3-6-16-17(15-7-4-11(2)22-15)13-9-12(18(20)21)5-8-14(13)23-16/h3-9H,1-2H3/b6-3+
InChIKeyYFRDEEWYSGSZEI-ZZXKWVIFSA-N
XLogP4.51
TPSA86.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[3-(5-Methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]butan-2-one
CID 744014
(2-Butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone
CID 11473234
2,7-Dinitrodibenzofuran
CID 94963
1-(5-Nitro-1-benzofuran-2-YL)ethanone
CID 520023
2-Nitrodibenzofuran
CID 88729
5-Nitro-1-benzofuran
CID 595897
(5-Methoxy-2-methyl-1-benzofuran-3-yl)(4-nitrophenyl)methanone
CID 915309
4-[3-(5-Methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one
CID 704781
2-Butyl-5-nitrobenzofuran
CID 9837358
(2-Butyl-5-nitrobenzofuran-3-yl)(4-(3-dibutylaminopropoxy)phenyl)methanone
CID 10209258
Methyl 2-methyl-5-(3-nitrobenzoyloxy)-1-benzofuran-3-carboxylate
CID 1345724
Dibenzofuran, 2,8-dinitro-
CID 154576

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]but-3-en-2-one (CID 704772) is (E)-4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]but-3-en-2-one is CC(=O)/C=C/c1oc2ccc([N+](=O)[O-])cc2c1-c1ccc(C)o1.
What is the InChIKey of (E)-4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]but-3-en-2-one?
The InChIKey is YFRDEEWYSGSZEI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H13NO5/c1-10(19)3-6-16-17(15-7-4-11(2)22-15)13-9-12(18(20)21)5-8-14(13)23-16/h3-9H,1-2H3/b6-3+.
What are the key properties of (E)-4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]but-3-en-2-one?
(E)-4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]but-3-en-2-one has a molecular weight of 311.29 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]but-3-en-2-one is sourced from PubChem (CID 704772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).