methyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate

C22H21NO5 — CID 16756063

IUPACmethyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate
SMILESCOC(=O)c1cccc(OC2CCC(N3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C22H21NO5/c1-27-22(26)14-5-4-6-17(13-14)28-16-11-9-15(10-12-16)23-20(24)18-7-2-3-8-19(18)21(23)25/h2-8,13,15-16H,9-12H2,1H3
InChIKeyJMQLJBJARFZOHE-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.46
Rot. Bonds4

About methyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate

methyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate (PubChem CID 16756063) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is methyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate
PubChem CID16756063
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Namemethyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate
SMILESCOC(=O)c1cccc(OC2CCC(N3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C22H21NO5/c1-27-22(26)14-5-4-6-17(13-14)28-16-11-9-15(10-12-16)23-20(24)18-7-2-3-8-19(18)21(23)25/h2-8,13,15-16H,9-12H2,1H3
InChIKeyJMQLJBJARFZOHE-UHFFFAOYSA-N
XLogP3.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-aminocyclohexyl)oxybenzoate
CID 117053613
methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate
CID 108874216
1-(3-cyclopropyloxyphenyl)propan-1-one
CID 114521082
1-cyclopropyloxy-3-(1-methoxyethenyl)benzene
CID 70286817
methyl 3-(4-amino-1,1-dioxothiolan-3-yl)oxybenzoate
CID 117053605
1-(3-cyclopropyloxyphenyl)-2-methylsulfanylethanone
CID 114521119
3-(1-methoxycarbonylpiperidin-4-yl)oxybenzoic acid
CID 118929960
methyl 3-[4-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxybenzoate
CID 138715804
1-(3-cyclopropyloxyphenyl)-2-(methylamino)propan-1-one
CID 114523725
methyl 3-ethoxybenzoate
CID 3267781
cyclooctyl-(3-cyclopropyloxyphenyl)methanone
CID 114521228
1-(3-cyclohexyloxyphenyl)ethanone
CID 43208744

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate?
The IUPAC name of methyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate (CID 16756063) is methyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate.
What is the SMILES notation for methyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate?
The canonical SMILES for methyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate is COC(=O)c1cccc(OC2CCC(N3C(=O)c4ccccc4C3=O)CC2)c1.
What is the InChIKey of methyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate?
The InChIKey is JMQLJBJARFZOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-27-22(26)14-5-4-6-17(13-14)28-16-11-9-15(10-12-16)23-20(24)18-7-2-3-8-19(18)21(23)25/h2-8,13,15-16H,9-12H2,1H3.
What are the key properties of methyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate?
methyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate has a molecular weight of 379.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate is sourced from PubChem (CID 16756063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).