2-ethoxyethyl 2-[(1S)-2-cyclohexyloxy-1-phenylethyl]-1,3-dioxoisoindole-5-carboxylate

C27H31NO6 — CID 139789603

IUPAC2-ethoxyethyl 2-[(1S)-2-cyclohexyloxy-1-phenylethyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCCOCCOC(=O)c1ccc2c(c1)C(=O)N([C@H](COC1CCCCC1)c1ccccc1)C2=O
InChIInChI=1S/C27H31NO6/c1-2-32-15-16-33-27(31)20-13-14-22-23(17-20)26(30)28(25(22)29)24(19-9-5-3-6-10-19)18-34-21-11-7-4-8-12-21/h3,5-6,9-10,13-14,17,21,24H,2,4,7-8,11-12,15-16,18H2,1H3/t24-/m1/s1
InChIKeyDZAYKGALYYPSJY-XMMPIXPASA-N
MW465.55 g/mol
LogP4.57
Rot. Bonds10

About 2-ethoxyethyl 2-[(1S)-2-cyclohexyloxy-1-phenylethyl]-1,3-dioxoisoindole-5-carboxylate

2-ethoxyethyl 2-[(1S)-2-cyclohexyloxy-1-phenylethyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 139789603) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-ethoxyethyl 2-[(1S)-2-cyclohexyloxy-1-phenylethyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 2-[(1S)-2-cyclohexyloxy-1-phenylethyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID139789603
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name2-ethoxyethyl 2-[(1S)-2-cyclohexyloxy-1-phenylethyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCCOCCOC(=O)c1ccc2c(c1)C(=O)N([C@H](COC1CCCCC1)c1ccccc1)C2=O
InChIInChI=1S/C27H31NO6/c1-2-32-15-16-33-27(31)20-13-14-22-23(17-20)26(30)28(25(22)29)24(19-9-5-3-6-10-19)18-34-21-11-7-4-8-12-21/h3,5-6,9-10,13-14,17,21,24H,2,4,7-8,11-12,15-16,18H2,1H3/t24-/m1/s1
InChIKeyDZAYKGALYYPSJY-XMMPIXPASA-N
XLogP4.57
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-ethoxyethyl 2-[(1S)-2-cyclohexyloxy-1-phenylethyl]-1,3-dioxoisoindole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[(1R)-2-(cyclohexylmethoxy)-1-phenylethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 139789667
2-ethoxyethyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24518426
1-phenylethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 16510789
decyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 3112633
cyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1330031
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 2639465
3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823417
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
3-cyclohexyloxy-2-phenylpropanoic acid
CID 63075152
2-ethoxyethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24518121
[2-[[(2R)-1-methoxypropan-2-yl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 51467731
2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
CID 19171665

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-[(1S)-2-cyclohexyloxy-1-phenylethyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-ethoxyethyl 2-[(1S)-2-cyclohexyloxy-1-phenylethyl]-1,3-dioxoisoindole-5-carboxylate (CID 139789603) is 2-ethoxyethyl 2-[(1S)-2-cyclohexyloxy-1-phenylethyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 2-[(1S)-2-cyclohexyloxy-1-phenylethyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-ethoxyethyl 2-[(1S)-2-cyclohexyloxy-1-phenylethyl]-1,3-dioxoisoindole-5-carboxylate is CCOCCOC(=O)c1ccc2c(c1)C(=O)N([C@H](COC1CCCCC1)c1ccccc1)C2=O.
What is the InChIKey of 2-ethoxyethyl 2-[(1S)-2-cyclohexyloxy-1-phenylethyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is DZAYKGALYYPSJY-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31NO6/c1-2-32-15-16-33-27(31)20-13-14-22-23(17-20)26(30)28(25(22)29)24(19-9-5-3-6-10-19)18-34-21-11-7-4-8-12-21/h3,5-6,9-10,13-14,17,21,24H,2,4,7-8,11-12,15-16,18H2,1H3/t24-/m1/s1.
What are the key properties of 2-ethoxyethyl 2-[(1S)-2-cyclohexyloxy-1-phenylethyl]-1,3-dioxoisoindole-5-carboxylate?
2-ethoxyethyl 2-[(1S)-2-cyclohexyloxy-1-phenylethyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-[(1S)-2-cyclohexyloxy-1-phenylethyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 139789603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).