[(E)-3,15-dimethylhexadec-2-enyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate

C32H45Cl2NO2 — CID 162364382

IUPAC[(E)-3,15-dimethylhexadec-2-enyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILESC/C(=C\COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)CCCCCCCCCCCC(C)C
InChIInChI=1S/C32H45Cl2NO2/c1-25(2)16-11-9-7-5-4-6-8-10-12-17-26(3)22-23-37-31(36)24-27-18-13-14-21-30(27)35-32-28(33)19-15-20-29(32)34/h13-15,18-22,25,35H,4-12,16-17,23-24H2,1-3H3/b26-22+
InChIKeyQAIWCYUVSLSHOM-XTCLZLMSSA-N
MW546.62 g/mol
LogP10.72
Rot. Bonds18

About [(E)-3,15-dimethylhexadec-2-enyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate

[(E)-3,15-dimethylhexadec-2-enyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate (PubChem CID 162364382) has the molecular formula C32H45Cl2NO2 and a molecular weight of 546.62 g/mol. Its IUPAC name is [(E)-3,15-dimethylhexadec-2-enyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate.

Molecular Properties

Compound Name[(E)-3,15-dimethylhexadec-2-enyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
PubChem CID162364382
Molecular FormulaC32H45Cl2NO2
Molecular Weight546.62 g/mol
Exact Mass545.28
IUPAC Name[(E)-3,15-dimethylhexadec-2-enyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILESC/C(=C\COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)CCCCCCCCCCCC(C)C
InChIInChI=1S/C32H45Cl2NO2/c1-25(2)16-11-9-7-5-4-6-8-10-12-17-26(3)22-23-37-31(36)24-27-18-13-14-21-30(27)35-32-28(33)19-15-20-29(32)34/h13-15,18-22,25,35H,4-12,16-17,23-24H2,1-3H3/b26-22+
InChIKeyQAIWCYUVSLSHOM-XTCLZLMSSA-N
XLogP10.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-3,15-dimethylhexadec-2-enyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate 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 [(E)-3,15-dimethylhexadec-2-enyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The IUPAC name of [(E)-3,15-dimethylhexadec-2-enyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate (CID 162364382) is [(E)-3,15-dimethylhexadec-2-enyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate.
What is the SMILES notation for [(E)-3,15-dimethylhexadec-2-enyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The canonical SMILES for [(E)-3,15-dimethylhexadec-2-enyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate is C/C(=C\COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)CCCCCCCCCCCC(C)C.
What is the InChIKey of [(E)-3,15-dimethylhexadec-2-enyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The InChIKey is QAIWCYUVSLSHOM-XTCLZLMSSA-N. The full InChI is InChI=1S/C32H45Cl2NO2/c1-25(2)16-11-9-7-5-4-6-8-10-12-17-26(3)22-23-37-31(36)24-27-18-13-14-21-30(27)35-32-28(33)19-15-20-29(32)34/h13-15,18-22,25,35H,4-12,16-17,23-24H2,1-3H3/b26-22+.
What are the key properties of [(E)-3,15-dimethylhexadec-2-enyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
[(E)-3,15-dimethylhexadec-2-enyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate has a molecular weight of 546.62 g/mol, XLogP of 10.72, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,15-dimethylhexadec-2-enyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate is sourced from PubChem (CID 162364382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).