N-(4-fluorophenyl)-3-hydroxy-N'-octadec-9-enyl-5-oxo-2H-furan-4-carboximidamide

C29H43FN2O3 — CID 173366282

IUPACN-(4-fluorophenyl)-3-hydroxy-N'-octadec-9-enyl-5-oxo-2H-furan-4-carboximidamide
SMILESCCCCCCCCC=CCCCCCCCC/N=C(/Nc1ccc(F)cc1)C1=C(O)COC1=O
InChIInChI=1S/C29H43FN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-28(27-26(33)23-35-29(27)34)32-25-20-18-24(30)19-21-25/h9-10,18-21,33H,2-8,11-17,22-23H2,1H3,(H,31,32)
InChIKeyLJNCEFRYXMIZDC-UHFFFAOYSA-N
MW486.67 g/mol
LogP8.04
Rot. Bonds18

About N-(4-fluorophenyl)-3-hydroxy-N'-octadec-9-enyl-5-oxo-2H-furan-4-carboximidamide

N-(4-fluorophenyl)-3-hydroxy-N'-octadec-9-enyl-5-oxo-2H-furan-4-carboximidamide (PubChem CID 173366282) has the molecular formula C29H43FN2O3 and a molecular weight of 486.67 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-hydroxy-N'-octadec-9-enyl-5-oxo-2H-furan-4-carboximidamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-hydroxy-N'-octadec-9-enyl-5-oxo-2H-furan-4-carboximidamide
PubChem CID173366282
Molecular FormulaC29H43FN2O3
Molecular Weight486.67 g/mol
Exact Mass486.33
IUPAC NameN-(4-fluorophenyl)-3-hydroxy-N'-octadec-9-enyl-5-oxo-2H-furan-4-carboximidamide
SMILESCCCCCCCCC=CCCCCCCCC/N=C(/Nc1ccc(F)cc1)C1=C(O)COC1=O
InChIInChI=1S/C29H43FN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-28(27-26(33)23-35-29(27)34)32-25-20-18-24(30)19-21-25/h9-10,18-21,33H,2-8,11-17,22-23H2,1H3,(H,31,32)
InChIKeyLJNCEFRYXMIZDC-UHFFFAOYSA-N
XLogP8.04
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-hydroxy-N'-octadec-9-enyl-5-oxo-2H-furan-4-carboximidamide?
The IUPAC name of N-(4-fluorophenyl)-3-hydroxy-N'-octadec-9-enyl-5-oxo-2H-furan-4-carboximidamide (CID 173366282) is N-(4-fluorophenyl)-3-hydroxy-N'-octadec-9-enyl-5-oxo-2H-furan-4-carboximidamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-hydroxy-N'-octadec-9-enyl-5-oxo-2H-furan-4-carboximidamide?
The canonical SMILES for N-(4-fluorophenyl)-3-hydroxy-N'-octadec-9-enyl-5-oxo-2H-furan-4-carboximidamide is CCCCCCCCC=CCCCCCCCC/N=C(/Nc1ccc(F)cc1)C1=C(O)COC1=O.
What is the InChIKey of N-(4-fluorophenyl)-3-hydroxy-N'-octadec-9-enyl-5-oxo-2H-furan-4-carboximidamide?
The InChIKey is LJNCEFRYXMIZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43FN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-28(27-26(33)23-35-29(27)34)32-25-20-18-24(30)19-21-25/h9-10,18-21,33H,2-8,11-17,22-23H2,1H3,(H,31,32).
What are the key properties of N-(4-fluorophenyl)-3-hydroxy-N'-octadec-9-enyl-5-oxo-2H-furan-4-carboximidamide?
N-(4-fluorophenyl)-3-hydroxy-N'-octadec-9-enyl-5-oxo-2H-furan-4-carboximidamide has a molecular weight of 486.67 g/mol, XLogP of 8.04, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-hydroxy-N'-octadec-9-enyl-5-oxo-2H-furan-4-carboximidamide is sourced from PubChem (CID 173366282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).