9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid

C31H31ClO9 — CID 160853535

About 9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid

9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid (PubChem CID 160853535) has the molecular formula C31H31ClO9 and a molecular weight of 583.03 g/mol. Its IUPAC name is 9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid.

Molecular Properties

• Compound Name: 9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid
• PubChem CID: 160853535
• Molecular Formula: C31H31ClO9
• Molecular Weight: 583.03 g/mol
• Exact Mass: 582.17
• IUPAC Name: 9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid
• SMILES: COc1ccc(COc2ccc(C(=O)C(=O)CCCCCC(=O)C(=O)O)c(Cl)c2OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C31H31ClO9/c1-38-22-12-8-20(9-13-22)18-40-27-17-16-24(29(35)25(33)6-4-3-5-7-26(34)31(36)37)28(32)30(27)41-19-21-10-14-23(39-2)15-11-21/h8-17H,3-7,18-19H2,1-2H3,(H,36,37)
• InChIKey: SJONCZNFNCIJJC-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.03
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid?

The IUPAC name of 9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid (CID 160853535) is 9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid.

What is the SMILES notation for 9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid?

The canonical SMILES for 9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid is COc1ccc(COc2ccc(C(=O)C(=O)CCCCCC(=O)C(=O)O)c(Cl)c2OCc2ccc(OC)cc2)cc1.

What is the InChIKey of 9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid?

The InChIKey is SJONCZNFNCIJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClO9/c1-38-22-12-8-20(9-13-22)18-40-27-17-16-24(29(35)25(33)6-4-3-5-7-26(34)31(36)37)28(32)30(27)41-19-21-10-14-23(39-2)15-11-21/h8-17H,3-7,18-19H2,1-2H3,(H,36,37).

What are the key properties of 9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid?

9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid has a molecular weight of 583.03 g/mol, XLogP of 5.87, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid is sourced from PubChem (CID 160853535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).