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

C17H24ClNO4 — CID 91722639

IUPACpentyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate
SMILESCCCCCOC(=O)CCCC(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C17H24ClNO4/c1-3-4-5-11-23-17(21)8-6-7-16(20)19-14-12-13(18)9-10-15(14)22-2/h9-10,12H,3-8,11H2,1-2H3,(H,19,20)
InChIKeyLGPIFVUFENFBFL-UHFFFAOYSA-N
MW341.83 g/mol
LogP4.19
Rot. Bonds10

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

pentyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate (PubChem CID 91722639) has the molecular formula C17H24ClNO4 and a molecular weight of 341.83 g/mol. Its IUPAC name is pentyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate.

Molecular Properties

Compound Namepentyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate
PubChem CID91722639
Molecular FormulaC17H24ClNO4
Molecular Weight341.83 g/mol
Exact Mass341.14
IUPAC Namepentyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate
SMILESCCCCCOC(=O)CCCC(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C17H24ClNO4/c1-3-4-5-11-23-17(21)8-6-7-16(20)19-14-12-13(18)9-10-15(14)22-2/h9-10,12H,3-8,11H2,1-2H3,(H,19,20)
InChIKeyLGPIFVUFENFBFL-UHFFFAOYSA-N
XLogP4.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.83
LogP ≤ 54.19
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

nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate
CID 91722643
ethyl 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 9073367
N-(5-chloro-2-methoxyphenyl)-2-(4-octoxyphenoxy)acetamide
CID 4733029
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-(5-chloro-2-methoxyphenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 55906615
4-amino-N-(5-chloro-2-propoxyphenyl)butanamide
CID 54862408
2-(3-butoxyphenoxy)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 4733171
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-oxopentanoate
CID 8627342
N-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 1337784

Frequently Asked Questions

What is the IUPAC name of pentyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate?
The IUPAC name of pentyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate (CID 91722639) is pentyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate.
What is the SMILES notation for pentyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate?
The canonical SMILES for pentyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate is CCCCCOC(=O)CCCC(=O)Nc1cc(Cl)ccc1OC.
What is the InChIKey of pentyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate?
The InChIKey is LGPIFVUFENFBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO4/c1-3-4-5-11-23-17(21)8-6-7-16(20)19-14-12-13(18)9-10-15(14)22-2/h9-10,12H,3-8,11H2,1-2H3,(H,19,20).
What are the key properties of pentyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate?
pentyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate has a molecular weight of 341.83 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate is sourced from PubChem (CID 91722639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).