4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid

C32H31Cl2NO6 — CID 69377680

About 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid

4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid (PubChem CID 69377680) has the molecular formula C32H31Cl2NO6 and a molecular weight of 596.51 g/mol. Its IUPAC name is 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
• PubChem CID: 69377680
• Molecular Formula: C32H31Cl2NO6
• Molecular Weight: 596.51 g/mol
• Exact Mass: 595.15
• IUPAC Name: 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
• SMILES: O=C(O)CCCn1cc(CC(=O)O)c2c(C=Cc3ccc(OCCCCOc4c(Cl)cccc4Cl)cc3)cccc21
• InChI: InChI=1S/C32H31Cl2NO6/c33-26-7-4-8-27(34)32(26)41-19-2-1-18-40-25-15-12-22(13-16-25)11-14-23-6-3-9-28-31(23)24(20-30(38)39)21-35(28)17-5-10-29(36)37/h3-4,6-9,11-16,21H,1-2,5,10,17-20H2,(H,36,37)(H,38,39)
• InChIKey: MGSSCAUKSUAYDB-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.51
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

The IUPAC name of 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid (CID 69377680) is 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid.

What is the SMILES notation for 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

The canonical SMILES for 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid is O=C(O)CCCn1cc(CC(=O)O)c2c(C=Cc3ccc(OCCCCOc4c(Cl)cccc4Cl)cc3)cccc21.

What is the InChIKey of 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

The InChIKey is MGSSCAUKSUAYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2NO6/c33-26-7-4-8-27(34)32(26)41-19-2-1-18-40-25-15-12-22(13-16-25)11-14-23-6-3-9-28-31(23)24(20-30(38)39)21-35(28)17-5-10-29(36)37/h3-4,6-9,11-16,21H,1-2,5,10,17-20H2,(H,36,37)(H,38,39).

What are the key properties of 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid has a molecular weight of 596.51 g/mol, XLogP of 7.85, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 69377680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).