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

C30H30N2O6 — CID 17362136

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

2-(3,4-dimethylphenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide (PubChem CID 17362136) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethylphenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide
• PubChem CID: 17362136
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: 2-(3,4-dimethylphenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide
• SMILES: Cc1ccc(OC(C)C(=O)Nc2cccc(Oc3ccc4c(c3)C(=O)N(CC3CCCO3)C4=O)c2)cc1C
• InChI: InChI=1S/C30H30N2O6/c1-18-9-10-23(14-19(18)2)37-20(3)28(33)31-21-6-4-7-22(15-21)38-24-11-12-26-27(16-24)30(35)32(29(26)34)17-25-8-5-13-36-25/h4,6-7,9-12,14-16,20,25H,5,8,13,17H2,1-3H3,(H,31,33)
• InChIKey: FPRCRBBPFXVINM-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide?

The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide (CID 17362136) is 2-(3,4-dimethylphenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide.

What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide?

The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide is Cc1ccc(OC(C)C(=O)Nc2cccc(Oc3ccc4c(c3)C(=O)N(CC3CCCO3)C4=O)c2)cc1C.

What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide?

The InChIKey is FPRCRBBPFXVINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-18-9-10-23(14-19(18)2)37-20(3)28(33)31-21-6-4-7-22(15-21)38-24-11-12-26-27(16-24)30(35)32(29(26)34)17-25-8-5-13-36-25/h4,6-7,9-12,14-16,20,25H,5,8,13,17H2,1-3H3,(H,31,33).

What are the key properties of 2-(3,4-dimethylphenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide?

2-(3,4-dimethylphenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide has a molecular weight of 514.58 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethylphenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide is sourced from PubChem (CID 17362136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).