4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid

C40H34O10 — CID 67722518

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

4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid (PubChem CID 67722518) has the molecular formula C40H34O10 and a molecular weight of 674.70 g/mol. Its IUPAC name is 4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid
• PubChem CID: 67722518
• Molecular Formula: C40H34O10
• Molecular Weight: 674.70 g/mol
• Exact Mass: 674.22
• IUPAC Name: 4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid
• SMILES: CC(C)(c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1cccc(C(C)(C)c2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2)c1
• InChI: InChI=1S/C40H34O10/c1-39(2,23-8-12-27(13-9-23)49-29-16-18-31(35(41)42)33(21-29)37(45)46)25-6-5-7-26(20-25)40(3,4)24-10-14-28(15-11-24)50-30-17-19-32(36(43)44)34(22-30)38(47)48/h5-22H,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
• InChIKey: BPSWTPGUZPLBDY-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 167.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.70
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid (CID 67722518) is 4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid.

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

The canonical SMILES for 4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid is CC(C)(c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1cccc(C(C)(C)c2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2)c1.

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

The InChIKey is BPSWTPGUZPLBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34O10/c1-39(2,23-8-12-27(13-9-23)49-29-16-18-31(35(41)42)33(21-29)37(45)46)25-6-5-7-26(20-25)40(3,4)24-10-14-28(15-11-24)50-30-17-19-32(36(43)44)34(22-30)38(47)48/h5-22H,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48).

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

4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid has a molecular weight of 674.70 g/mol, XLogP of 8.72, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid is sourced from PubChem (CID 67722518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).