[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate

C25H18N2O6 — CID 32690162

IUPAC[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCN1C(=O)c2ccc(NC(=O)COC(=O)C3c4ccccc4Oc4ccccc43)cc2C1=O
InChIInChI=1S/C25H18N2O6/c1-27-23(29)15-11-10-14(12-18(15)24(27)30)26-21(28)13-32-25(31)22-16-6-2-4-8-19(16)33-20-9-5-3-7-17(20)22/h2-12,22H,13H2,1H3,(H,26,28)
InChIKeyDJLYZZCRJRWGPY-UHFFFAOYSA-N
MW442.43 g/mol
LogP3.33
Rot. Bonds4

About [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate (PubChem CID 32690162) has the molecular formula C25H18N2O6 and a molecular weight of 442.43 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
PubChem CID32690162
Molecular FormulaC25H18N2O6
Molecular Weight442.43 g/mol
Exact Mass442.12
IUPAC Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCN1C(=O)c2ccc(NC(=O)COC(=O)C3c4ccccc4Oc4ccccc43)cc2C1=O
InChIInChI=1S/C25H18N2O6/c1-27-23(29)15-11-10-14(12-18(15)24(27)30)26-21(28)13-32-25(31)22-16-6-2-4-8-19(16)33-20-9-5-3-7-17(20)22/h2-12,22H,13H2,1H3,(H,26,28)
InChIKeyDJLYZZCRJRWGPY-UHFFFAOYSA-N
XLogP3.33
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate with MolForge

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Related Compounds

[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 7716805
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 2391827
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-phenylfuran-2-carboxylate
CID 38904459
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 32744629
3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid
CID 62230900
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 9201548
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 32683930
[2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 3929613
[2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate
CID 9201550
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 32684656
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 32690095

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate (CID 32690162) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate is CN1C(=O)c2ccc(NC(=O)COC(=O)C3c4ccccc4Oc4ccccc43)cc2C1=O.
What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The InChIKey is DJLYZZCRJRWGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O6/c1-27-23(29)15-11-10-14(12-18(15)24(27)30)26-21(28)13-32-25(31)22-16-6-2-4-8-19(16)33-20-9-5-3-7-17(20)22/h2-12,22H,13H2,1H3,(H,26,28).
What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate has a molecular weight of 442.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 32690162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).