nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate

C24H29NO3 — CID 15937399

IUPACnonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate
SMILESCCCCCCCCCOC(=O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C24H29NO3/c1-2-3-4-5-6-7-10-17-28-24(27)19-13-15-21(16-14-19)25-18-20-11-8-9-12-22(20)23(25)26/h8-9,11-16H,2-7,10,17-18H2,1H3
InChIKeyZCHPWWJOBTVTAA-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.75
Rot. Bonds10

About nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate

nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate (PubChem CID 15937399) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate.

Molecular Properties

Compound Namenonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate
PubChem CID15937399
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Namenonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate
SMILESCCCCCCCCCOC(=O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C24H29NO3/c1-2-3-4-5-6-7-10-17-28-24(27)19-13-15-21(16-14-19)25-18-20-11-8-9-12-22(20)23(25)26/h8-9,11-16H,2-7,10,17-18H2,1H3
InChIKeyZCHPWWJOBTVTAA-UHFFFAOYSA-N
XLogP5.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate 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

hexyl 4-(3-oxo-1H-isoindol-2-yl)benzoate
CID 15937396
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexyl benzoate
CID 23235
tetradecyl 4-aminobenzoate
CID 66970570
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
undecyl 9,10-dioxoanthracene-2-carboxylate
CID 86120799
octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297
hexyl 9,10-dioxoanthracene-2-carboxylate
CID 19860034
potassium;hexadecyl benzoate;hydride
CID 174392583

Frequently Asked Questions

What is the IUPAC name of nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate?
The IUPAC name of nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate (CID 15937399) is nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate.
What is the SMILES notation for nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate?
The canonical SMILES for nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate is CCCCCCCCCOC(=O)c1ccc(N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate?
The InChIKey is ZCHPWWJOBTVTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-2-3-4-5-6-7-10-17-28-24(27)19-13-15-21(16-14-19)25-18-20-11-8-9-12-22(20)23(25)26/h8-9,11-16H,2-7,10,17-18H2,1H3.
What are the key properties of nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate?
nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate has a molecular weight of 379.50 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate is sourced from PubChem (CID 15937399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).