N-(3,4-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

C22H22N2O4 — CID 3132049

IUPACN-(3,4-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1C
InChIInChI=1S/C22H22N2O4/c1-13-5-7-16(10-14(13)2)23-20(25)15-6-8-18-19(11-15)22(27)24(21(18)26)12-17-4-3-9-28-17/h5-8,10-11,17H,3-4,9,12H2,1-2H3,(H,23,25)
InChIKeyIPZOSUXLORNEPI-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.33
Rot. Bonds4

About N-(3,4-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

N-(3,4-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 3132049) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
PubChem CID3132049
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-(3,4-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1C
InChIInChI=1S/C22H22N2O4/c1-13-5-7-16(10-14(13)2)23-20(25)15-6-8-18-19(11-15)22(27)24(21(18)26)12-17-4-3-9-28-17/h5-8,10-11,17H,3-4,9,12H2,1-2H3,(H,23,25)
InChIKeyIPZOSUXLORNEPI-UHFFFAOYSA-N
XLogP3.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (CID 3132049) is N-(3,4-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is IPZOSUXLORNEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-13-5-7-16(10-14(13)2)23-20(25)15-6-8-18-19(11-15)22(27)24(21(18)26)12-17-4-3-9-28-17/h5-8,10-11,17H,3-4,9,12H2,1-2H3,(H,23,25).
What are the key properties of N-(3,4-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
N-(3,4-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 3132049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).