[3-[[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]carbamoyl]phenyl] propanoate

C29H26N2O7 — CID 17362437

About [3-[[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]carbamoyl]phenyl] propanoate

[3-[[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]carbamoyl]phenyl] propanoate (PubChem CID 17362437) has the molecular formula C29H26N2O7 and a molecular weight of 514.53 g/mol. Its IUPAC name is [3-[[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]carbamoyl]phenyl] propanoate.

Molecular Properties

• Compound Name: [3-[[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]carbamoyl]phenyl] propanoate
• PubChem CID: 17362437
• Molecular Formula: C29H26N2O7
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.17
• IUPAC Name: [3-[[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]carbamoyl]phenyl] propanoate
• SMILES: CCC(=O)Oc1cccc(C(=O)Nc2ccc(Oc3ccc4c(c3)C(=O)N(CC3CCCO3)C4=O)cc2)c1
• InChI: InChI=1S/C29H26N2O7/c1-2-26(32)38-21-6-3-5-18(15-21)27(33)30-19-8-10-20(11-9-19)37-22-12-13-24-25(16-22)29(35)31(28(24)34)17-23-7-4-14-36-23/h3,5-6,8-13,15-16,23H,2,4,7,14,17H2,1H3,(H,30,33)
• InChIKey: ZGBKMVKBPCOLPN-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]carbamoyl]phenyl] propanoate (CID 17362437) is [3-[[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]carbamoyl]phenyl] propanoate.

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

The canonical SMILES for [3-[[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]carbamoyl]phenyl] propanoate is CCC(=O)Oc1cccc(C(=O)Nc2ccc(Oc3ccc4c(c3)C(=O)N(CC3CCCO3)C4=O)cc2)c1.

What is the InChIKey of [3-[[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]carbamoyl]phenyl] propanoate?

The InChIKey is ZGBKMVKBPCOLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O7/c1-2-26(32)38-21-6-3-5-18(15-21)27(33)30-19-8-10-20(11-9-19)37-22-12-13-24-25(16-22)29(35)31(28(24)34)17-23-7-4-14-36-23/h3,5-6,8-13,15-16,23H,2,4,7,14,17H2,1H3,(H,30,33).

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

[3-[[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]carbamoyl]phenyl] propanoate has a molecular weight of 514.53 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]carbamoyl]phenyl] propanoate is sourced from PubChem (CID 17362437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).