12-(6-bromoquinolin-2-yl)oxy-2-fluoro-3-methyl-N-(2-methylpropyl)dodeca-2,4-dienamide

C26H34BrFN2O2 — CID 54263014

IUPAC12-(6-bromoquinolin-2-yl)oxy-2-fluoro-3-methyl-N-(2-methylpropyl)dodeca-2,4-dienamide
SMILESCC(C=CCCCCCCCOc1ccc2cc(Br)ccc2n1)=C(F)C(=O)NCC(C)C
InChIInChI=1S/C26H34BrFN2O2/c1-19(2)18-29-26(31)25(28)20(3)11-9-7-5-4-6-8-10-16-32-24-15-12-21-17-22(27)13-14-23(21)30-24/h9,11-15,17,19H,4-8,10,16,18H2,1-3H3,(H,29,31)
InChIKeyREVDVDPPXONQIL-UHFFFAOYSA-N
MW505.47 g/mol
LogP7.29
Rot. Bonds13

About 12-(6-bromoquinolin-2-yl)oxy-2-fluoro-3-methyl-N-(2-methylpropyl)dodeca-2,4-dienamide

12-(6-bromoquinolin-2-yl)oxy-2-fluoro-3-methyl-N-(2-methylpropyl)dodeca-2,4-dienamide (PubChem CID 54263014) has the molecular formula C26H34BrFN2O2 and a molecular weight of 505.47 g/mol. Its IUPAC name is 12-(6-bromoquinolin-2-yl)oxy-2-fluoro-3-methyl-N-(2-methylpropyl)dodeca-2,4-dienamide.

Molecular Properties

Compound Name12-(6-bromoquinolin-2-yl)oxy-2-fluoro-3-methyl-N-(2-methylpropyl)dodeca-2,4-dienamide
PubChem CID54263014
Molecular FormulaC26H34BrFN2O2
Molecular Weight505.47 g/mol
Exact Mass504.18
IUPAC Name12-(6-bromoquinolin-2-yl)oxy-2-fluoro-3-methyl-N-(2-methylpropyl)dodeca-2,4-dienamide
SMILESCC(C=CCCCCCCCOc1ccc2cc(Br)ccc2n1)=C(F)C(=O)NCC(C)C
InChIInChI=1S/C26H34BrFN2O2/c1-19(2)18-29-26(31)25(28)20(3)11-9-7-5-4-6-8-10-16-32-24-15-12-21-17-22(27)13-14-23(21)30-24/h9,11-15,17,19H,4-8,10,16,18H2,1-3H3,(H,29,31)
InChIKeyREVDVDPPXONQIL-UHFFFAOYSA-N
XLogP7.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 12-(6-bromoquinolin-2-yl)oxy-2-fluoro-3-methyl-N-(2-methylpropyl)dodeca-2,4-dienamide 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 12-(6-bromoquinolin-2-yl)oxy-2-fluoro-3-methyl-N-(2-methylpropyl)dodeca-2,4-dienamide?
The IUPAC name of 12-(6-bromoquinolin-2-yl)oxy-2-fluoro-3-methyl-N-(2-methylpropyl)dodeca-2,4-dienamide (CID 54263014) is 12-(6-bromoquinolin-2-yl)oxy-2-fluoro-3-methyl-N-(2-methylpropyl)dodeca-2,4-dienamide.
What is the SMILES notation for 12-(6-bromoquinolin-2-yl)oxy-2-fluoro-3-methyl-N-(2-methylpropyl)dodeca-2,4-dienamide?
The canonical SMILES for 12-(6-bromoquinolin-2-yl)oxy-2-fluoro-3-methyl-N-(2-methylpropyl)dodeca-2,4-dienamide is CC(C=CCCCCCCCOc1ccc2cc(Br)ccc2n1)=C(F)C(=O)NCC(C)C.
What is the InChIKey of 12-(6-bromoquinolin-2-yl)oxy-2-fluoro-3-methyl-N-(2-methylpropyl)dodeca-2,4-dienamide?
The InChIKey is REVDVDPPXONQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrFN2O2/c1-19(2)18-29-26(31)25(28)20(3)11-9-7-5-4-6-8-10-16-32-24-15-12-21-17-22(27)13-14-23(21)30-24/h9,11-15,17,19H,4-8,10,16,18H2,1-3H3,(H,29,31).
What are the key properties of 12-(6-bromoquinolin-2-yl)oxy-2-fluoro-3-methyl-N-(2-methylpropyl)dodeca-2,4-dienamide?
12-(6-bromoquinolin-2-yl)oxy-2-fluoro-3-methyl-N-(2-methylpropyl)dodeca-2,4-dienamide has a molecular weight of 505.47 g/mol, XLogP of 7.29, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(6-bromoquinolin-2-yl)oxy-2-fluoro-3-methyl-N-(2-methylpropyl)dodeca-2,4-dienamide is sourced from PubChem (CID 54263014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).