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

C21H23NO3 — CID 15937396

IUPAChexyl 4-(3-oxo-1H-isoindol-2-yl)benzoate
SMILESCCCCCCOC(=O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C21H23NO3/c1-2-3-4-7-14-25-21(24)16-10-12-18(13-11-16)22-15-17-8-5-6-9-19(17)20(22)23/h5-6,8-13H,2-4,7,14-15H2,1H3
InChIKeyQLALIPDMLSJFCS-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.58
Rot. Bonds7

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

hexyl 4-(3-oxo-1H-isoindol-2-yl)benzoate (PubChem CID 15937396) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is hexyl 4-(3-oxo-1H-isoindol-2-yl)benzoate.

Molecular Properties

Compound Namehexyl 4-(3-oxo-1H-isoindol-2-yl)benzoate
PubChem CID15937396
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namehexyl 4-(3-oxo-1H-isoindol-2-yl)benzoate
SMILESCCCCCCOC(=O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C21H23NO3/c1-2-3-4-7-14-25-21(24)16-10-12-18(13-11-16)22-15-17-8-5-6-9-19(17)20(22)23/h5-6,8-13H,2-4,7,14-15H2,1H3
InChIKeyQLALIPDMLSJFCS-UHFFFAOYSA-N
XLogP4.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate
CID 15937399
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
hexyl benzoate
CID 23235
tetradecyl 4-aminobenzoate
CID 66970570
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297
undecyl 9,10-dioxoanthracene-2-carboxylate
CID 86120799
hexyl 9,10-dioxoanthracene-2-carboxylate
CID 19860034
potassium;hexadecyl benzoate;hydride
CID 174392583

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(3-oxo-1H-isoindol-2-yl)benzoate?
The IUPAC name of hexyl 4-(3-oxo-1H-isoindol-2-yl)benzoate (CID 15937396) is hexyl 4-(3-oxo-1H-isoindol-2-yl)benzoate.
What is the SMILES notation for hexyl 4-(3-oxo-1H-isoindol-2-yl)benzoate?
The canonical SMILES for hexyl 4-(3-oxo-1H-isoindol-2-yl)benzoate is CCCCCCOC(=O)c1ccc(N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of hexyl 4-(3-oxo-1H-isoindol-2-yl)benzoate?
The InChIKey is QLALIPDMLSJFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-2-3-4-7-14-25-21(24)16-10-12-18(13-11-16)22-15-17-8-5-6-9-19(17)20(22)23/h5-6,8-13H,2-4,7,14-15H2,1H3.
What are the key properties of hexyl 4-(3-oxo-1H-isoindol-2-yl)benzoate?
hexyl 4-(3-oxo-1H-isoindol-2-yl)benzoate has a molecular weight of 337.42 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(3-oxo-1H-isoindol-2-yl)benzoate is sourced from PubChem (CID 15937396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).