3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid

C36H42O16 — CID 176640256

About 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid

3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid (PubChem CID 176640256) has the molecular formula C36H42O16 and a molecular weight of 730.72 g/mol. Its IUPAC name is 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid.

Molecular Properties

• Compound Name: 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid
• PubChem CID: 176640256
• Molecular Formula: C36H42O16
• Molecular Weight: 730.72 g/mol
• Exact Mass: 730.25
• IUPAC Name: 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid
• SMILES: COCCOCCOCCOc1cc(-c2cc(OC=O)cc(C(=O)O)c2)c(OCCOCCOCCOC)cc1-c1cc(OC=O)cc(C(=O)O)c1
• InChI: InChI=1S/C36H42O16/c1-43-3-5-45-7-9-47-11-13-49-33-21-32(26-16-28(36(41)42)20-30(18-26)52-24-38)34(50-14-12-48-10-8-46-6-4-44-2)22-31(33)25-15-27(35(39)40)19-29(17-25)51-23-37/h15-24H,3-14H2,1-2H3,(H,39,40)(H,41,42)
• InChIKey: JOTCAXSQSJJWKI-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 201.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.72
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid?

The IUPAC name of 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid (CID 176640256) is 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid.

What is the SMILES notation for 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid?

The canonical SMILES for 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid is COCCOCCOCCOc1cc(-c2cc(OC=O)cc(C(=O)O)c2)c(OCCOCCOCCOC)cc1-c1cc(OC=O)cc(C(=O)O)c1.

What is the InChIKey of 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid?

The InChIKey is JOTCAXSQSJJWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O16/c1-43-3-5-45-7-9-47-11-13-49-33-21-32(26-16-28(36(41)42)20-30(18-26)52-24-38)34(50-14-12-48-10-8-46-6-4-44-2)22-31(33)25-15-27(35(39)40)19-29(17-25)51-23-37/h15-24H,3-14H2,1-2H3,(H,39,40)(H,41,42).

What are the key properties of 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid?

3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid has a molecular weight of 730.72 g/mol, XLogP of 3.60, 28 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid is sourced from PubChem (CID 176640256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).