3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate

C19H23NO4 — CID 110495090

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate
SMILESO=C(CC1CCCCC1)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H23NO4/c21-17(13-14-7-2-1-3-8-14)24-12-6-11-20-18(22)15-9-4-5-10-16(15)19(20)23/h4-5,9-10,14H,1-3,6-8,11-13H2
InChIKeyRNSHLTGJMIQSTQ-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.19
Rot. Bonds6

About 3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate

3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate (PubChem CID 110495090) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate
PubChem CID110495090
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate
SMILESO=C(CC1CCCCC1)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H23NO4/c21-17(13-14-7-2-1-3-8-14)24-12-6-11-20-18(22)15-9-4-5-10-16(15)19(20)23/h4-5,9-10,14H,1-3,6-8,11-13H2
InChIKeyRNSHLTGJMIQSTQ-UHFFFAOYSA-N
XLogP3.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.19
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'}

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069
3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate
CID 110495047
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(cyclohexylmethyl)carbamothioate
CID 42605017
3-(5-phenyltetrazol-2-yl)propyl 2-cyclopentylacetate
CID 86902646
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
CID 110495074
6-(1,3-dioxoisoindol-2-yl)hexyl (2R)-oxolane-2-carboxylate
CID 166185241
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556654
6-(1,3-dioxoisoindol-2-yl)hexyl (2S)-oxolane-2-carboxylate
CID 166190465
3-pyridin-3-ylpropyl 2-cyclohexylacetate
CID 78842305
N-(cyclopentylmethyl)-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 86868528
4-(1,3-dioxoisoindol-2-yl)butyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 41072018

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate (CID 110495090) is 3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate is O=C(CC1CCCCC1)OCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate?
The InChIKey is RNSHLTGJMIQSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c21-17(13-14-7-2-1-3-8-14)24-12-6-11-20-18(22)15-9-4-5-10-16(15)19(20)23/h4-5,9-10,14H,1-3,6-8,11-13H2.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate?
3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate has a molecular weight of 329.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate is sourced from PubChem (CID 110495090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).