nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate

C21H32ClNO4 — CID 91722643

IUPACnonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate
SMILESCCCCCCCCCOC(=O)CCCC(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C21H32ClNO4/c1-3-4-5-6-7-8-9-15-27-21(25)12-10-11-20(24)23-18-16-17(22)13-14-19(18)26-2/h13-14,16H,3-12,15H2,1-2H3,(H,23,24)
InChIKeyIHKKLQJXTJDSLF-UHFFFAOYSA-N
MW397.94 g/mol
LogP5.75
Rot. Bonds14

About nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate

nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate (PubChem CID 91722643) has the molecular formula C21H32ClNO4 and a molecular weight of 397.94 g/mol. Its IUPAC name is nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate.

Molecular Properties

Compound Namenonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate
PubChem CID91722643
Molecular FormulaC21H32ClNO4
Molecular Weight397.94 g/mol
Exact Mass397.20
IUPAC Namenonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate
SMILESCCCCCCCCCOC(=O)CCCC(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C21H32ClNO4/c1-3-4-5-6-7-8-9-15-27-21(25)12-10-11-20(24)23-18-16-17(22)13-14-19(18)26-2/h13-14,16H,3-12,15H2,1-2H3,(H,23,24)
InChIKeyIHKKLQJXTJDSLF-UHFFFAOYSA-N
XLogP5.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.94
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate
CID 91722639
N-(5-chloro-2-methoxyphenyl)-2-(4-octoxyphenoxy)acetamide
CID 4733029
ethyl 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 9073367
heptyl 5-(4-chloroanilino)-5-oxopentanoate
CID 91707630
5-bromo-N-(5-chloro-2-methoxyphenyl)pentanamide
CID 103601683
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
CID 17261210
N-(5-chloro-2-methoxyphenyl)-4-(4-ethylphenoxy)butanamide
CID 19184672
N'-(5-chloro-2-methoxyphenyl)butanediamide
CID 94271903
N-(2,5-dimethoxyphenyl)hexadecanamide
CID 20789890
N-(2-methoxy-5-methylphenyl)dodecanamide
CID 4196048
N-(5-chloro-2-methoxyphenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 55906615
undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079

Frequently Asked Questions

What is the IUPAC name of nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate?
The IUPAC name of nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate (CID 91722643) is nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate.
What is the SMILES notation for nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate?
The canonical SMILES for nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate is CCCCCCCCCOC(=O)CCCC(=O)Nc1cc(Cl)ccc1OC.
What is the InChIKey of nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate?
The InChIKey is IHKKLQJXTJDSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClNO4/c1-3-4-5-6-7-8-9-15-27-21(25)12-10-11-20(24)23-18-16-17(22)13-14-19(18)26-2/h13-14,16H,3-12,15H2,1-2H3,(H,23,24).
What are the key properties of nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate?
nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate has a molecular weight of 397.94 g/mol, XLogP of 5.75, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate is sourced from PubChem (CID 91722643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).