4-[4-[3-[4-(3,4-dicarboxyphenoxy)phenyl]-2,11-dioxo-oxacycloundec-3-yl]phenoxy]phthalic acid

C38H32O13 — CID 150625871

About 4-[4-[3-[4-(3,4-dicarboxyphenoxy)phenyl]-2,11-dioxo-oxacycloundec-3-yl]phenoxy]phthalic acid

4-[4-[3-[4-(3,4-dicarboxyphenoxy)phenyl]-2,11-dioxo-oxacycloundec-3-yl]phenoxy]phthalic acid (PubChem CID 150625871) has the molecular formula C38H32O13 and a molecular weight of 696.66 g/mol. Its IUPAC name is 4-[4-[3-[4-(3,4-dicarboxyphenoxy)phenyl]-2,11-dioxo-oxacycloundec-3-yl]phenoxy]phthalic acid.

Molecular Properties

• Compound Name: 4-[4-[3-[4-(3,4-dicarboxyphenoxy)phenyl]-2,11-dioxo-oxacycloundec-3-yl]phenoxy]phthalic acid
• PubChem CID: 150625871
• Molecular Formula: C38H32O13
• Molecular Weight: 696.66 g/mol
• Exact Mass: 696.18
• IUPAC Name: 4-[4-[3-[4-(3,4-dicarboxyphenoxy)phenyl]-2,11-dioxo-oxacycloundec-3-yl]phenoxy]phthalic acid
• SMILES: O=C1CCCCCCCC(c2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2)(c2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2)C(=O)O1
• InChI: InChI=1S/C38H32O13/c39-32-6-4-2-1-3-5-19-38(37(48)51-32,22-7-11-24(12-8-22)49-26-15-17-28(33(40)41)30(20-26)35(44)45)23-9-13-25(14-10-23)50-27-16-18-29(34(42)43)31(21-27)36(46)47/h7-18,20-21H,1-6,19H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)
• InChIKey: IWWHYIJEGGHTHG-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 211.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.66
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(3,4-dicarboxyphenoxy)phenyl]-2,11-dioxo-oxacycloundec-3-yl]phenoxy]phthalic acid?

The IUPAC name of 4-[4-[3-[4-(3,4-dicarboxyphenoxy)phenyl]-2,11-dioxo-oxacycloundec-3-yl]phenoxy]phthalic acid (CID 150625871) is 4-[4-[3-[4-(3,4-dicarboxyphenoxy)phenyl]-2,11-dioxo-oxacycloundec-3-yl]phenoxy]phthalic acid.

What is the SMILES notation for 4-[4-[3-[4-(3,4-dicarboxyphenoxy)phenyl]-2,11-dioxo-oxacycloundec-3-yl]phenoxy]phthalic acid?

The canonical SMILES for 4-[4-[3-[4-(3,4-dicarboxyphenoxy)phenyl]-2,11-dioxo-oxacycloundec-3-yl]phenoxy]phthalic acid is O=C1CCCCCCCC(c2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2)(c2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2)C(=O)O1.

What is the InChIKey of 4-[4-[3-[4-(3,4-dicarboxyphenoxy)phenyl]-2,11-dioxo-oxacycloundec-3-yl]phenoxy]phthalic acid?

The InChIKey is IWWHYIJEGGHTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32O13/c39-32-6-4-2-1-3-5-19-38(37(48)51-32,22-7-11-24(12-8-22)49-26-15-17-28(33(40)41)30(20-26)35(44)45)23-9-13-25(14-10-23)50-27-16-18-29(34(42)43)31(21-27)36(46)47/h7-18,20-21H,1-6,19H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47).

What are the key properties of 4-[4-[3-[4-(3,4-dicarboxyphenoxy)phenyl]-2,11-dioxo-oxacycloundec-3-yl]phenoxy]phthalic acid?

4-[4-[3-[4-(3,4-dicarboxyphenoxy)phenyl]-2,11-dioxo-oxacycloundec-3-yl]phenoxy]phthalic acid has a molecular weight of 696.66 g/mol, XLogP of 7.16, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-(3,4-dicarboxyphenoxy)phenyl]-2,11-dioxo-oxacycloundec-3-yl]phenoxy]phthalic acid is sourced from PubChem (CID 150625871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).