2-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid

C40H33NO7 — CID 70897504

About 2-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid

2-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid (PubChem CID 70897504) has the molecular formula C40H33NO7 and a molecular weight of 639.70 g/mol. Its IUPAC name is 2-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid
• PubChem CID: 70897504
• Molecular Formula: C40H33NO7
• Molecular Weight: 639.70 g/mol
• Exact Mass: 639.23
• IUPAC Name: 2-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid
• SMILES: COc1ccc(C(C)(C)c2ccc(Oc3ccc4c(c3)C(=O)N(c3cccc(CC(=O)c5cc(C)ccc5C(=O)O)c3)C4=O)cc2)cc1
• InChI: InChI=1S/C40H33NO7/c1-24-8-18-33(39(45)46)34(20-24)36(42)22-25-6-5-7-28(21-25)41-37(43)32-19-17-31(23-35(32)38(41)44)48-30-15-11-27(12-16-30)40(2,3)26-9-13-29(47-4)14-10-26/h5-21,23H,22H2,1-4H3,(H,45,46)
• InChIKey: KRGOALZRDYJVSA-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.70
LogP ≤ 5	8.05
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-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid?

The IUPAC name of 2-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid (CID 70897504) is 2-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid.

What is the SMILES notation for 2-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid?

The canonical SMILES for 2-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid is COc1ccc(C(C)(C)c2ccc(Oc3ccc4c(c3)C(=O)N(c3cccc(CC(=O)c5cc(C)ccc5C(=O)O)c3)C4=O)cc2)cc1.

What is the InChIKey of 2-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid?

The InChIKey is KRGOALZRDYJVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33NO7/c1-24-8-18-33(39(45)46)34(20-24)36(42)22-25-6-5-7-28(21-25)41-37(43)32-19-17-31(23-35(32)38(41)44)48-30-15-11-27(12-16-30)40(2,3)26-9-13-29(47-4)14-10-26/h5-21,23H,22H2,1-4H3,(H,45,46).

What are the key properties of 2-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid?

2-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid has a molecular weight of 639.70 g/mol, XLogP of 8.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid is sourced from PubChem (CID 70897504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).