3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide

C17H17FN2O5 — CID 111912205

IUPAC3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide
SMILESCc1ccc(C(C)(O)CNC(=O)C=Cc2ccc(F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C17H17FN2O5/c1-11-3-7-15(25-11)17(2,22)10-19-16(21)8-5-12-4-6-13(18)9-14(12)20(23)24/h3-9,22H,10H2,1-2H3,(H,19,21)
InChIKeySDLAZQISWJYKOM-UHFFFAOYSA-N
MW348.33 g/mol
LogP2.67
Rot. Bonds6

About 3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide

3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide (PubChem CID 111912205) has the molecular formula C17H17FN2O5 and a molecular weight of 348.33 g/mol. Its IUPAC name is 3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide
PubChem CID111912205
Molecular FormulaC17H17FN2O5
Molecular Weight348.33 g/mol
Exact Mass348.11
IUPAC Name3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide
SMILESCc1ccc(C(C)(O)CNC(=O)C=Cc2ccc(F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C17H17FN2O5/c1-11-3-7-15(25-11)17(2,22)10-19-16(21)8-5-12-4-6-13(18)9-14(12)20(23)24/h3-9,22H,10H2,1-2H3,(H,19,21)
InChIKeySDLAZQISWJYKOM-UHFFFAOYSA-N
XLogP2.67
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.67
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

(E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide
CID 111912289
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 111912225
(Z)-3-(3-fluorophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]but-2-enamide
CID 111481361
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-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide
CID 126814841
N-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-methylbut-2-enamide
CID 96567216
1-(5-fluoro-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111472998
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-quinolin-8-ylprop-2-enamide
CID 111520087
2-(3-fluorophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]acetamide
CID 111481585
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-(4-nitrophenyl)acetamide
CID 111520064
1-(2-chloro-5-fluorophenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111474596

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide?
The IUPAC name of 3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide (CID 111912205) is 3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide.
What is the SMILES notation for 3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide?
The canonical SMILES for 3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide is Cc1ccc(C(C)(O)CNC(=O)C=Cc2ccc(F)cc2[N+](=O)[O-])o1.
What is the InChIKey of 3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide?
The InChIKey is SDLAZQISWJYKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5/c1-11-3-7-15(25-11)17(2,22)10-19-16(21)8-5-12-4-6-13(18)9-14(12)20(23)24/h3-9,22H,10H2,1-2H3,(H,19,21).
What are the key properties of 3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide?
3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide has a molecular weight of 348.33 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide is sourced from PubChem (CID 111912205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).