4-[5-[2-[2-[8-(3-amino-4-formylphenoxy)-5-oxooctoxy]ethoxy]ethoxy]pentanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C44H47NO12 — CID 58481152

About 4-[5-[2-[2-[8-(3-amino-4-formylphenoxy)-5-oxooctoxy]ethoxy]ethoxy]pentanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[5-[2-[2-[8-(3-amino-4-formylphenoxy)-5-oxooctoxy]ethoxy]ethoxy]pentanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 58481152) has the molecular formula C44H47NO12 and a molecular weight of 781.85 g/mol. Its IUPAC name is 4-[5-[2-[2-[8-(3-amino-4-formylphenoxy)-5-oxooctoxy]ethoxy]ethoxy]pentanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-[2-[8-(3-amino-4-formylphenoxy)-5-oxooctoxy]ethoxy]ethoxy]pentanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 58481152
• Molecular Formula: C44H47NO12
• Molecular Weight: 781.85 g/mol
• Exact Mass: 781.31
• IUPAC Name: 4-[5-[2-[2-[8-(3-amino-4-formylphenoxy)-5-oxooctoxy]ethoxy]ethoxy]pentanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: Nc1cc(OCCCC(=O)CCCCOCCOCCOCCCCC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)ccc1C=O
• InChI: InChI=1S/C44H47NO12/c45-39-27-34(13-9-30(39)28-46)56-19-5-7-31(47)6-1-3-17-53-20-22-55-23-21-54-18-4-2-8-40(50)29-10-14-35(44(51)52)38(24-29)43-36-15-11-32(48)25-41(36)57-42-26-33(49)12-16-37(42)43/h9-16,24-28,48H,1-8,17-23,45H2,(H,51,52)
• InChIKey: XYWLEHHSIBWIGG-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 201.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.85
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[2-[8-(3-amino-4-formylphenoxy)-5-oxooctoxy]ethoxy]ethoxy]pentanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 4-[5-[2-[2-[8-(3-amino-4-formylphenoxy)-5-oxooctoxy]ethoxy]ethoxy]pentanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 58481152) is 4-[5-[2-[2-[8-(3-amino-4-formylphenoxy)-5-oxooctoxy]ethoxy]ethoxy]pentanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 4-[5-[2-[2-[8-(3-amino-4-formylphenoxy)-5-oxooctoxy]ethoxy]ethoxy]pentanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 4-[5-[2-[2-[8-(3-amino-4-formylphenoxy)-5-oxooctoxy]ethoxy]ethoxy]pentanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Nc1cc(OCCCC(=O)CCCCOCCOCCOCCCCC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)ccc1C=O.

What is the InChIKey of 4-[5-[2-[2-[8-(3-amino-4-formylphenoxy)-5-oxooctoxy]ethoxy]ethoxy]pentanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is XYWLEHHSIBWIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47NO12/c45-39-27-34(13-9-30(39)28-46)56-19-5-7-31(47)6-1-3-17-53-20-22-55-23-21-54-18-4-2-8-40(50)29-10-14-35(44(51)52)38(24-29)43-36-15-11-32(48)25-41(36)57-42-26-33(49)12-16-37(42)43/h9-16,24-28,48H,1-8,17-23,45H2,(H,51,52).

What are the key properties of 4-[5-[2-[2-[8-(3-amino-4-formylphenoxy)-5-oxooctoxy]ethoxy]ethoxy]pentanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

4-[5-[2-[2-[8-(3-amino-4-formylphenoxy)-5-oxooctoxy]ethoxy]ethoxy]pentanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 781.85 g/mol, XLogP of 7.36, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[2-[8-(3-amino-4-formylphenoxy)-5-oxooctoxy]ethoxy]ethoxy]pentanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 58481152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).