[(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate

C43H65NO4 — CID 6442730

IUPAC[(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CC=C(C)C)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1
InChIInChI=1S/C43H65NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-42(45)48-41(31-26-36(2)3)37(4)33-35-47-40-29-27-38(28-30-40)32-34-44-43(46)39-23-20-19-21-24-39/h19-21,23-24,26-30,33,41H,5-18,22,25,31-32,34-35H2,1-4H3,(H,44,46)/b37-33+
InChIKeyAKRJIIVORCSJLA-LAWMERGMSA-N
MW660.00 g/mol
LogP11.51
Rot. Bonds27

About [(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate

[(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate (PubChem CID 6442730) has the molecular formula C43H65NO4 and a molecular weight of 660.00 g/mol. Its IUPAC name is [(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate.

Molecular Properties

Compound Name[(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate
PubChem CID6442730
Molecular FormulaC43H65NO4
Molecular Weight660.00 g/mol
Exact Mass659.49
IUPAC Name[(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CC=C(C)C)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1
InChIInChI=1S/C43H65NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-42(45)48-41(31-26-36(2)3)37(4)33-35-47-40-29-27-38(28-30-40)32-34-44-43(46)39-23-20-19-21-24-39/h19-21,23-24,26-30,33,41H,5-18,22,25,31-32,34-35H2,1-4H3,(H,44,46)/b37-33+
InChIKeyAKRJIIVORCSJLA-LAWMERGMSA-N
XLogP11.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.00
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate with MolForge

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

Launch Full Analysis

Related Compounds

Tiropramide
CID 42262
Tembamide
CID 177583
2-((4-(Propan-2-yloxy)phenyl)formamido)acetic acid
CID 870166
(2s)-2-{4-Butoxy-3-[({[2-Fluoro-4-(Trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic Acid
CID 16220190
4-(4-((Phenethylamino)methyl)phenoxy)benzamide
CID 44434950
N-((4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl)methyl)benzamide
CID 746156
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
4-methoxy-N-(2-oxo-2-phenylethyl)benzamide
CID 796649
N-[3-(dimethylamino)propyl]-2-phenoxybenzamide
CID 1928169
N-(4-methoxyphenethyl)benzamide
CID 3083797
4-Ethoxy-N-(tetrahydro-2-furanylmethyl)benzamide
CID 2850672
N-(4-methoxybenzyl)[1,1'-biphenyl]-4-carboxamide
CID 710674

Frequently Asked Questions

What is the IUPAC name of [(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate?
The IUPAC name of [(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate (CID 6442730) is [(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate.
What is the SMILES notation for [(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate?
The canonical SMILES for [(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CC=C(C)C)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate?
The InChIKey is AKRJIIVORCSJLA-LAWMERGMSA-N. The full InChI is InChI=1S/C43H65NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-42(45)48-41(31-26-36(2)3)37(4)33-35-47-40-29-27-38(28-30-40)32-34-44-43(46)39-23-20-19-21-24-39/h19-21,23-24,26-30,33,41H,5-18,22,25,31-32,34-35H2,1-4H3,(H,44,46)/b37-33+.
What are the key properties of [(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate?
[(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate has a molecular weight of 660.00 g/mol, XLogP of 11.51, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate is sourced from PubChem (CID 6442730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).