[5-(3-methylphenyl)-1,3-dioxoisoindol-2-yl] morpholine-4-carboxylate

C20H18N2O5 — CID 177183635

IUPAC[5-(3-methylphenyl)-1,3-dioxoisoindol-2-yl] morpholine-4-carboxylate
SMILESCc1cccc(-c2ccc3c(c2)C(=O)N(OC(=O)N2CCOCC2)C3=O)c1
InChIInChI=1S/C20H18N2O5/c1-13-3-2-4-14(11-13)15-5-6-16-17(12-15)19(24)22(18(16)23)27-20(25)21-7-9-26-10-8-21/h2-6,11-12H,7-10H2,1H3
InChIKeyOKWYOKAKCRRBFV-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.64
Rot. Bonds2

About [5-(3-methylphenyl)-1,3-dioxoisoindol-2-yl] morpholine-4-carboxylate

[5-(3-methylphenyl)-1,3-dioxoisoindol-2-yl] morpholine-4-carboxylate (PubChem CID 177183635) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is [5-(3-methylphenyl)-1,3-dioxoisoindol-2-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[5-(3-methylphenyl)-1,3-dioxoisoindol-2-yl] morpholine-4-carboxylate
PubChem CID177183635
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name[5-(3-methylphenyl)-1,3-dioxoisoindol-2-yl] morpholine-4-carboxylate
SMILESCc1cccc(-c2ccc3c(c2)C(=O)N(OC(=O)N2CCOCC2)C3=O)c1
InChIInChI=1S/C20H18N2O5/c1-13-3-2-4-14(11-13)15-5-6-16-17(12-15)19(24)22(18(16)23)27-20(25)21-7-9-26-10-8-21/h2-6,11-12H,7-10H2,1H3
InChIKeyOKWYOKAKCRRBFV-UHFFFAOYSA-N
XLogP2.64
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-methylphenyl)-1,3-dioxoisoindol-2-yl] morpholine-4-carboxylate?
The IUPAC name of [5-(3-methylphenyl)-1,3-dioxoisoindol-2-yl] morpholine-4-carboxylate (CID 177183635) is [5-(3-methylphenyl)-1,3-dioxoisoindol-2-yl] morpholine-4-carboxylate.
What is the SMILES notation for [5-(3-methylphenyl)-1,3-dioxoisoindol-2-yl] morpholine-4-carboxylate?
The canonical SMILES for [5-(3-methylphenyl)-1,3-dioxoisoindol-2-yl] morpholine-4-carboxylate is Cc1cccc(-c2ccc3c(c2)C(=O)N(OC(=O)N2CCOCC2)C3=O)c1.
What is the InChIKey of [5-(3-methylphenyl)-1,3-dioxoisoindol-2-yl] morpholine-4-carboxylate?
The InChIKey is OKWYOKAKCRRBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-13-3-2-4-14(11-13)15-5-6-16-17(12-15)19(24)22(18(16)23)27-20(25)21-7-9-26-10-8-21/h2-6,11-12H,7-10H2,1H3.
What are the key properties of [5-(3-methylphenyl)-1,3-dioxoisoindol-2-yl] morpholine-4-carboxylate?
[5-(3-methylphenyl)-1,3-dioxoisoindol-2-yl] morpholine-4-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylphenyl)-1,3-dioxoisoindol-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 177183635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).