(4-methylphenyl)methyl 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate

C24H26N2O5 — CID 2540463

IUPAC(4-methylphenyl)methyl 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(COC(=O)c2ccc3c(c2)C(=O)N(CCCN2CCOCC2)C3=O)cc1
InChIInChI=1S/C24H26N2O5/c1-17-3-5-18(6-4-17)16-31-24(29)19-7-8-20-21(15-19)23(28)26(22(20)27)10-2-9-25-11-13-30-14-12-25/h3-8,15H,2,9-14,16H2,1H3
InChIKeyZXBDXJRNKKNCCX-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.67
Rot. Bonds7

About (4-methylphenyl)methyl 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate

(4-methylphenyl)methyl 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2540463) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2540463
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name(4-methylphenyl)methyl 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(COC(=O)c2ccc3c(c2)C(=O)N(CCCN2CCOCC2)C3=O)cc1
InChIInChI=1S/C24H26N2O5/c1-17-3-5-18(6-4-17)16-31-24(29)19-7-8-20-21(15-19)23(28)26(22(20)27)10-2-9-25-11-13-30-14-12-25/h3-8,15H,2,9-14,16H2,1H3
InChIKeyZXBDXJRNKKNCCX-UHFFFAOYSA-N
XLogP2.67
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate (CID 2540463) is (4-methylphenyl)methyl 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(COC(=O)c2ccc3c(c2)C(=O)N(CCCN2CCOCC2)C3=O)cc1.
What is the InChIKey of (4-methylphenyl)methyl 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ZXBDXJRNKKNCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-17-3-5-18(6-4-17)16-31-24(29)19-7-8-20-21(15-19)23(28)26(22(20)27)10-2-9-25-11-13-30-14-12-25/h3-8,15H,2,9-14,16H2,1H3.
What are the key properties of (4-methylphenyl)methyl 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate?
(4-methylphenyl)methyl 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2540463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).