3-(4-ethylphenyl)-4-(4-nitrophenyl)-2H-furan-5-one

C18H15NO4 — CID 2416592

IUPAC3-(4-ethylphenyl)-4-(4-nitrophenyl)-2H-furan-5-one
SMILESCCc1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)OC2)cc1
InChIInChI=1S/C18H15NO4/c1-2-12-3-5-13(6-4-12)16-11-23-18(20)17(16)14-7-9-15(10-8-14)19(21)22/h3-10H,2,11H2,1H3
InChIKeyJJWYUNKYGHCZEN-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.62
Rot. Bonds4

About 3-(4-ethylphenyl)-4-(4-nitrophenyl)-2H-furan-5-one

3-(4-ethylphenyl)-4-(4-nitrophenyl)-2H-furan-5-one (PubChem CID 2416592) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-4-(4-nitrophenyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-(4-ethylphenyl)-4-(4-nitrophenyl)-2H-furan-5-one
PubChem CID2416592
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name3-(4-ethylphenyl)-4-(4-nitrophenyl)-2H-furan-5-one
SMILESCCc1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)OC2)cc1
InChIInChI=1S/C18H15NO4/c1-2-12-3-5-13(6-4-12)16-11-23-18(20)17(16)14-7-9-15(10-8-14)19(21)22/h3-10H,2,11H2,1H3
InChIKeyJJWYUNKYGHCZEN-UHFFFAOYSA-N
XLogP3.62
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-(4-nitrophenyl)-3-(4-propylphenyl)-2H-furan-5-one
CID 2416587
azane;1-ethyl-4-nitrobenzene
CID 19043225
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
3-(4-fluorophenyl)-4-(2-nitrophenyl)-2H-furan-5-one
CID 2346702
4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 8857638
3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione
CID 86081138
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate
CID 143153532
3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one
CID 11850777
(5S,10bS)-2-(4-ethylphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124835227
3-(4-nitrophenyl)-2H-furan-5-one
CID 13029246
1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene
CID 58059715

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-4-(4-nitrophenyl)-2H-furan-5-one?
The IUPAC name of 3-(4-ethylphenyl)-4-(4-nitrophenyl)-2H-furan-5-one (CID 2416592) is 3-(4-ethylphenyl)-4-(4-nitrophenyl)-2H-furan-5-one.
What is the SMILES notation for 3-(4-ethylphenyl)-4-(4-nitrophenyl)-2H-furan-5-one?
The canonical SMILES for 3-(4-ethylphenyl)-4-(4-nitrophenyl)-2H-furan-5-one is CCc1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)OC2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-4-(4-nitrophenyl)-2H-furan-5-one?
The InChIKey is JJWYUNKYGHCZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-2-12-3-5-13(6-4-12)16-11-23-18(20)17(16)14-7-9-15(10-8-14)19(21)22/h3-10H,2,11H2,1H3.
What are the key properties of 3-(4-ethylphenyl)-4-(4-nitrophenyl)-2H-furan-5-one?
3-(4-ethylphenyl)-4-(4-nitrophenyl)-2H-furan-5-one has a molecular weight of 309.32 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-4-(4-nitrophenyl)-2H-furan-5-one is sourced from PubChem (CID 2416592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).