2-(4-phenacyloxycyclohexyl)isoindole-1,3-dione

C22H21NO4 — CID 59834903

IUPAC2-(4-phenacyloxycyclohexyl)isoindole-1,3-dione
SMILESO=C(COC1CCC(N2C(=O)c3ccccc3C2=O)CC1)c1ccccc1
InChIInChI=1S/C22H21NO4/c24-20(15-6-2-1-3-7-15)14-27-17-12-10-16(11-13-17)23-21(25)18-8-4-5-9-19(18)22(23)26/h1-9,16-17H,10-14H2
InChIKeyMZJIESMHGBRYFU-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.49
Rot. Bonds5

About 2-(4-phenacyloxycyclohexyl)isoindole-1,3-dione

2-(4-phenacyloxycyclohexyl)isoindole-1,3-dione (PubChem CID 59834903) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-(4-phenacyloxycyclohexyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-phenacyloxycyclohexyl)isoindole-1,3-dione
PubChem CID59834903
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name2-(4-phenacyloxycyclohexyl)isoindole-1,3-dione
SMILESO=C(COC1CCC(N2C(=O)c3ccccc3C2=O)CC1)c1ccccc1
InChIInChI=1S/C22H21NO4/c24-20(15-6-2-1-3-7-15)14-27-17-12-10-16(11-13-17)23-21(25)18-8-4-5-9-19(18)22(23)26/h1-9,16-17H,10-14H2
InChIKeyMZJIESMHGBRYFU-UHFFFAOYSA-N
XLogP3.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate
CID 1217670
O-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl] ethanethioate
CID 131739540
2-(oxetan-3-yloxy)-1-phenylethanone
CID 102606995
2-[4-(5-methyl-2-phenylhexoxy)cyclohexyl]isoindole-1,3-dione
CID 69275897
methyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate
CID 16756063
cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid
CID 54550801
2-cyclodecylisoindole-1,3-dione
CID 123786237
2-[4-(piperidine-1-carbonyl)cyclohexyl]isoindole-1,3-dione
CID 1122069
4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carbaldehyde
CID 173386618
2-[[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]methyl]-4-methylpentanoic acid
CID 122127968
(2R)-2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]-3-phenylpropanoic acid
CID 122037836
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenacyloxycyclohexyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-phenacyloxycyclohexyl)isoindole-1,3-dione (CID 59834903) is 2-(4-phenacyloxycyclohexyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-phenacyloxycyclohexyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-phenacyloxycyclohexyl)isoindole-1,3-dione is O=C(COC1CCC(N2C(=O)c3ccccc3C2=O)CC1)c1ccccc1.
What is the InChIKey of 2-(4-phenacyloxycyclohexyl)isoindole-1,3-dione?
The InChIKey is MZJIESMHGBRYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c24-20(15-6-2-1-3-7-15)14-27-17-12-10-16(11-13-17)23-21(25)18-8-4-5-9-19(18)22(23)26/h1-9,16-17H,10-14H2.
What are the key properties of 2-(4-phenacyloxycyclohexyl)isoindole-1,3-dione?
2-(4-phenacyloxycyclohexyl)isoindole-1,3-dione has a molecular weight of 363.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenacyloxycyclohexyl)isoindole-1,3-dione is sourced from PubChem (CID 59834903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).