ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate

C28H43NO4 — CID 70138302

IUPACethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
SMILESCCOC(=O)CCCCCCCCCCCCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H43NO4/c1-2-33-26(30)22-16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-23-29-27(31)24-20-17-18-21-25(24)28(29)32/h17-18,20-21H,2-16,19,22-23H2,1H3
InChIKeyDQGHRFWMWQFLLP-UHFFFAOYSA-N
MW457.66 g/mol
LogP7.09
Rot. Bonds19

About ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate

ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate (PubChem CID 70138302) has the molecular formula C28H43NO4 and a molecular weight of 457.66 g/mol. Its IUPAC name is ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate.

Molecular Properties

Compound Nameethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
PubChem CID70138302
Molecular FormulaC28H43NO4
Molecular Weight457.66 g/mol
Exact Mass457.32
IUPAC Nameethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
SMILESCCOC(=O)CCCCCCCCCCCCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H43NO4/c1-2-33-26(30)22-16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-23-29-27(31)24-20-17-18-21-25(24)28(29)32/h17-18,20-21H,2-16,19,22-23H2,1H3
InChIKeyDQGHRFWMWQFLLP-UHFFFAOYSA-N
XLogP7.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate 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

ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate
CID 170886181
methylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 10829605
ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
CID 10924265
ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 40849661
ethyl 3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 5115973
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816811
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994
ethyl 4-(2,4-dioxoquinolin-1-yl)butanoate
CID 139237459
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
CID 110495074

Frequently Asked Questions

What is the IUPAC name of ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate?
The IUPAC name of ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate (CID 70138302) is ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate.
What is the SMILES notation for ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate?
The canonical SMILES for ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate is CCOC(=O)CCCCCCCCCCCCCCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate?
The InChIKey is DQGHRFWMWQFLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO4/c1-2-33-26(30)22-16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-23-29-27(31)24-20-17-18-21-25(24)28(29)32/h17-18,20-21H,2-16,19,22-23H2,1H3.
What are the key properties of ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate?
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate has a molecular weight of 457.66 g/mol, XLogP of 7.09, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate is sourced from PubChem (CID 70138302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).