(E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide

C16H15FN2O5 — CID 111912289

IUPAC(E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide
SMILESCC(O)(CNC(=O)/C=C/c1ccc(F)cc1[N+](=O)[O-])c1ccco1
InChIInChI=1S/C16H15FN2O5/c1-16(21,14-3-2-8-24-14)10-18-15(20)7-5-11-4-6-12(17)9-13(11)19(22)23/h2-9,21H,10H2,1H3,(H,18,20)/b7-5+
InChIKeyLLYAFRWBVGJITK-FNORWQNLSA-N
MW334.30 g/mol
LogP2.36
Rot. Bonds6

About (E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide

(E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide (PubChem CID 111912289) has the molecular formula C16H15FN2O5 and a molecular weight of 334.30 g/mol. Its IUPAC name is (E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide
PubChem CID111912289
Molecular FormulaC16H15FN2O5
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC Name(E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide
SMILESCC(O)(CNC(=O)/C=C/c1ccc(F)cc1[N+](=O)[O-])c1ccco1
InChIInChI=1S/C16H15FN2O5/c1-16(21,14-3-2-8-24-14)10-18-15(20)7-5-11-4-6-12(17)9-13(11)19(22)23/h2-9,21H,10H2,1H3,(H,18,20)/b7-5+
InChIKeyLLYAFRWBVGJITK-FNORWQNLSA-N
XLogP2.36
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
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

3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide
CID 111912205
N-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 111912312
4-fluoro-N-[2-[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]ethyl]benzamide
CID 103599047
3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 103599089
N-[2-(furan-2-yl)-2-hydroxypropyl]-2-(2-nitroanilino)acetamide
CID 111520261
2-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]acetamide
CID 71782547
N-[2-(furan-2-yl)-2-hydroxypropyl]-4-nitrobenzamide
CID 111482013
2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
CID 133340994
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide
CID 71985101
1-(4-fluorophenyl)-3-[2-(furan-2-yl)-2-hydroxypropyl]urea
CID 121086010
1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]urea
CID 121086013
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea
CID 111474174

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide (CID 111912289) is (E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide is CC(O)(CNC(=O)/C=C/c1ccc(F)cc1[N+](=O)[O-])c1ccco1.
What is the InChIKey of (E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide?
The InChIKey is LLYAFRWBVGJITK-FNORWQNLSA-N. The full InChI is InChI=1S/C16H15FN2O5/c1-16(21,14-3-2-8-24-14)10-18-15(20)7-5-11-4-6-12(17)9-13(11)19(22)23/h2-9,21H,10H2,1H3,(H,18,20)/b7-5+.
What are the key properties of (E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide?
(E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide has a molecular weight of 334.30 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide is sourced from PubChem (CID 111912289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).