N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-methylbenzamide

C21H20N2O4 — CID 3437168

IUPACN-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C21H20N2O4/c1-13-4-6-14(7-5-13)19(24)22-15-8-9-17-18(11-15)21(26)23(20(17)25)12-16-3-2-10-27-16/h4-9,11,16H,2-3,10,12H2,1H3,(H,22,24)
InChIKeyAXGIPDCMPXDLJU-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.02
Rot. Bonds4

About N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-methylbenzamide

N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-methylbenzamide (PubChem CID 3437168) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-methylbenzamide
PubChem CID3437168
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC NameN-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C21H20N2O4/c1-13-4-6-14(7-5-13)19(24)22-15-8-9-17-18(11-15)21(26)23(20(17)25)12-16-3-2-10-27-16/h4-9,11,16H,2-3,10,12H2,1H3,(H,22,24)
InChIKeyAXGIPDCMPXDLJU-UHFFFAOYSA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.02
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-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-methylbenzamide?
The IUPAC name of N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-methylbenzamide (CID 3437168) is N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-methylbenzamide?
The canonical SMILES for N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1.
What is the InChIKey of N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-methylbenzamide?
The InChIKey is AXGIPDCMPXDLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13-4-6-14(7-5-13)19(24)22-15-8-9-17-18(11-15)21(26)23(20(17)25)12-16-3-2-10-27-16/h4-9,11,16H,2-3,10,12H2,1H3,(H,22,24).
What are the key properties of N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-methylbenzamide?
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-methylbenzamide has a molecular weight of 364.40 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-methylbenzamide is sourced from PubChem (CID 3437168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).