N-(4-fluoro-4-nitrocyclohexa-1,5-dien-1-yl)octadecanamide

C24H41FN2O3 — CID 154411986

IUPACN-(4-fluoro-4-nitrocyclohexa-1,5-dien-1-yl)octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC1=CCC(F)([N+](=O)[O-])C=C1
InChIInChI=1S/C24H41FN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)26-22-18-20-24(25,21-19-22)27(29)30/h18-20H,2-17,21H2,1H3,(H,26,28)
InChIKeyLETASPODIXGTMT-UHFFFAOYSA-N
MW424.60 g/mol
LogP7.15
Rot. Bonds18

About N-(4-fluoro-4-nitrocyclohexa-1,5-dien-1-yl)octadecanamide

N-(4-fluoro-4-nitrocyclohexa-1,5-dien-1-yl)octadecanamide (PubChem CID 154411986) has the molecular formula C24H41FN2O3 and a molecular weight of 424.60 g/mol. Its IUPAC name is N-(4-fluoro-4-nitrocyclohexa-1,5-dien-1-yl)octadecanamide.

Molecular Properties

Compound NameN-(4-fluoro-4-nitrocyclohexa-1,5-dien-1-yl)octadecanamide
PubChem CID154411986
Molecular FormulaC24H41FN2O3
Molecular Weight424.60 g/mol
Exact Mass424.31
IUPAC NameN-(4-fluoro-4-nitrocyclohexa-1,5-dien-1-yl)octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC1=CCC(F)([N+](=O)[O-])C=C1
InChIInChI=1S/C24H41FN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)26-22-18-20-24(25,21-19-22)27(29)30/h18-20H,2-17,21H2,1H3,(H,26,28)
InChIKeyLETASPODIXGTMT-UHFFFAOYSA-N
XLogP7.15
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-fluoro-4-nitrocyclohexa-1,5-dien-1-yl)octadecanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-4-nitrocyclohexa-1,5-dien-1-yl)octadecanamide?
The IUPAC name of N-(4-fluoro-4-nitrocyclohexa-1,5-dien-1-yl)octadecanamide (CID 154411986) is N-(4-fluoro-4-nitrocyclohexa-1,5-dien-1-yl)octadecanamide.
What is the SMILES notation for N-(4-fluoro-4-nitrocyclohexa-1,5-dien-1-yl)octadecanamide?
The canonical SMILES for N-(4-fluoro-4-nitrocyclohexa-1,5-dien-1-yl)octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC1=CCC(F)([N+](=O)[O-])C=C1.
What is the InChIKey of N-(4-fluoro-4-nitrocyclohexa-1,5-dien-1-yl)octadecanamide?
The InChIKey is LETASPODIXGTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41FN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)26-22-18-20-24(25,21-19-22)27(29)30/h18-20H,2-17,21H2,1H3,(H,26,28).
What are the key properties of N-(4-fluoro-4-nitrocyclohexa-1,5-dien-1-yl)octadecanamide?
N-(4-fluoro-4-nitrocyclohexa-1,5-dien-1-yl)octadecanamide has a molecular weight of 424.60 g/mol, XLogP of 7.15, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-4-nitrocyclohexa-1,5-dien-1-yl)octadecanamide is sourced from PubChem (CID 154411986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).