(E)-1-(4-ethylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one

C15H13NO4 — CID 5345584

IUPAC(E)-1-(4-ethylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C15H13NO4/c1-2-11-3-5-12(6-4-11)14(17)9-7-13-8-10-15(20-13)16(18)19/h3-10H,2H2,1H3/b9-7+
InChIKeyXHELVCVSNPBDJB-VQHVLOKHSA-N
MW271.27 g/mol
LogP3.65
Rot. Bonds5

About (E)-1-(4-ethylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one

(E)-1-(4-ethylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one (PubChem CID 5345584) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is (E)-1-(4-ethylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
PubChem CID5345584
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name(E)-1-(4-ethylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C15H13NO4/c1-2-11-3-5-12(6-4-11)14(17)9-7-13-8-10-15(20-13)16(18)19/h3-10H,2H2,1H3/b9-7+
InChIKeyXHELVCVSNPBDJB-VQHVLOKHSA-N
XLogP3.65
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.65
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'}

Analyze (E)-1-(4-ethylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-N'-(3-{5-nitro-2-furyl}acryloyl)benzohydrazide
CID 5411990
2-Propen-1-one, 1-(4-bromophenyl)-3-(5-nitro-2-furanyl)-
CID 5345780
(E)-1-(2-methylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 137645968
3-Buten-2-one, 4-(5-nitro-2-furanyl)-
CID 5356458
3-(2-Furyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 5712594
2-Oxo-2-phenylethyl 5-nitrofuran-2-carboxylate
CID 804298
1-(4-Iodophenyl)-3-(5-nitro-2-furyl)-2-propen-1-one
CID 5345634
1-(4-Biphenylyl)-3-(5-nitro-2-furyl)-2-propen-1-one
CID 5345760
(E)-1-(5-nitrofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5928853
(E)-3-(4-methoxyphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 5938440
(E)-3-(4-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 6054675
(E)-3-(3-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 6054676

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-ethylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one (CID 5345584) is (E)-1-(4-ethylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one is CCc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of (E)-1-(4-ethylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The InChIKey is XHELVCVSNPBDJB-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H13NO4/c1-2-11-3-5-12(6-4-11)14(17)9-7-13-8-10-15(20-13)16(18)19/h3-10H,2H2,1H3/b9-7+.
What are the key properties of (E)-1-(4-ethylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
(E)-1-(4-ethylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one has a molecular weight of 271.27 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 5345584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).