[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate

C28H24N2O6 — CID 55523378

IUPAC[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCOc1ccc(C(NC(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)C2CC2)cc1
InChIInChI=1S/C28H24N2O6/c1-35-21-14-10-18(11-15-21)25(17-6-7-17)29-24(31)16-36-28(34)19-8-12-20(13-9-19)30-26(32)22-4-2-3-5-23(22)27(30)33/h2-5,8-15,17,25H,6-7,16H2,1H3,(H,29,31)
InChIKeyREHUDAQLLKPXDR-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.92
Rot. Bonds8

About [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate

[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 55523378) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID55523378
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC Name[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCOc1ccc(C(NC(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)C2CC2)cc1
InChIInChI=1S/C28H24N2O6/c1-35-21-14-10-18(11-15-21)25(17-6-7-17)29-24(31)16-36-28(34)19-8-12-20(13-9-19)30-26(32)22-4-2-3-5-23(22)27(30)33/h2-5,8-15,17,25H,6-7,16H2,1H3,(H,29,31)
InChIKeyREHUDAQLLKPXDR-UHFFFAOYSA-N
XLogP3.92
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 18074325
[2-(1-cyclopropylethylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55401176
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 55524114
N-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 55461380
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16500624
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55540807
(2-benzamido-2-oxoethyl) 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 42969272
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 55524246
3-amino-N-[cyclopropyl-(4-methoxyphenyl)methyl]butanamide
CID 61252828
N-[cyclopropyl-(4-methoxyphenyl)methyl]benzamide
CID 46566275
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 4-(propan-2-ylsulfamoyl)benzoate
CID 55523885
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216905

Frequently Asked Questions

What is the IUPAC name of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 55523378) is [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is COc1ccc(C(NC(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)C2CC2)cc1.
What is the InChIKey of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is REHUDAQLLKPXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-35-21-14-10-18(11-15-21)25(17-6-7-17)29-24(31)16-36-28(34)19-8-12-20(13-9-19)30-26(32)22-4-2-3-5-23(22)27(30)33/h2-5,8-15,17,25H,6-7,16H2,1H3,(H,29,31).
What are the key properties of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 484.51 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 55523378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).