heptyl 5-(4-chloroanilino)-5-oxopentanoate

C18H26ClNO3 — CID 91707630

IUPACheptyl 5-(4-chloroanilino)-5-oxopentanoate
SMILESCCCCCCCOC(=O)CCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO3/c1-2-3-4-5-6-14-23-18(22)9-7-8-17(21)20-16-12-10-15(19)11-13-16/h10-13H,2-9,14H2,1H3,(H,20,21)
InChIKeyXJDLVGOXMLACOR-UHFFFAOYSA-N
MW339.86 g/mol
LogP4.96
Rot. Bonds11

About heptyl 5-(4-chloroanilino)-5-oxopentanoate

heptyl 5-(4-chloroanilino)-5-oxopentanoate (PubChem CID 91707630) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is heptyl 5-(4-chloroanilino)-5-oxopentanoate.

Molecular Properties

Compound Nameheptyl 5-(4-chloroanilino)-5-oxopentanoate
PubChem CID91707630
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Nameheptyl 5-(4-chloroanilino)-5-oxopentanoate
SMILESCCCCCCCOC(=O)CCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO3/c1-2-3-4-5-6-14-23-18(22)9-7-8-17(21)20-16-12-10-15(19)11-13-16/h10-13H,2-9,14H2,1H3,(H,20,21)
InChIKeyXJDLVGOXMLACOR-UHFFFAOYSA-N
XLogP4.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptyl 5-(4-chloroanilino)-5-oxopentanoate 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

octyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711030
N-(4-chlorophenyl)tridecanamide
CID 4195215
nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate
CID 91722643
3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
CID 4951564
pentyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate
CID 91722639
octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate
CID 91713083
3-(4-chlorophenyl)-N-(4-pentoxyphenyl)propanamide
CID 19220836
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
heptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
CID 155516196
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430

Frequently Asked Questions

What is the IUPAC name of heptyl 5-(4-chloroanilino)-5-oxopentanoate?
The IUPAC name of heptyl 5-(4-chloroanilino)-5-oxopentanoate (CID 91707630) is heptyl 5-(4-chloroanilino)-5-oxopentanoate.
What is the SMILES notation for heptyl 5-(4-chloroanilino)-5-oxopentanoate?
The canonical SMILES for heptyl 5-(4-chloroanilino)-5-oxopentanoate is CCCCCCCOC(=O)CCCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of heptyl 5-(4-chloroanilino)-5-oxopentanoate?
The InChIKey is XJDLVGOXMLACOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO3/c1-2-3-4-5-6-14-23-18(22)9-7-8-17(21)20-16-12-10-15(19)11-13-16/h10-13H,2-9,14H2,1H3,(H,20,21).
What are the key properties of heptyl 5-(4-chloroanilino)-5-oxopentanoate?
heptyl 5-(4-chloroanilino)-5-oxopentanoate has a molecular weight of 339.86 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 5-(4-chloroanilino)-5-oxopentanoate is sourced from PubChem (CID 91707630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).