4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,4-dichloro-6-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid

C33H33Cl2NO6 — CID 68696774

About 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,4-dichloro-6-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid

4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,4-dichloro-6-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (PubChem CID 68696774) has the molecular formula C33H33Cl2NO6 and a molecular weight of 610.53 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,4-dichloro-6-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,4-dichloro-6-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• PubChem CID: 68696774
• Molecular Formula: C33H33Cl2NO6
• Molecular Weight: 610.53 g/mol
• Exact Mass: 609.17
• IUPAC Name: 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,4-dichloro-6-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• SMILES: Cc1cc(Cl)cc(Cl)c1OCCCCOc1ccc(/C=C/c2cccc3c(CCCC(=O)O)cn(CC(=O)O)c23)cc1
• InChI: InChI=1S/C33H33Cl2NO6/c1-22-18-26(34)19-29(35)33(22)42-17-3-2-16-41-27-14-11-23(12-15-27)10-13-24-6-4-8-28-25(7-5-9-30(37)38)20-36(32(24)28)21-31(39)40/h4,6,8,10-15,18-20H,2-3,5,7,9,16-17,21H2,1H3,(H,37,38)(H,39,40)/b13-10+
• InChIKey: OOFMFVYBZBKOAA-JLHYYAGUSA-N
• XLogP: 8.16
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.53
LogP ≤ 5	8.16
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-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,4-dichloro-6-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The IUPAC name of 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,4-dichloro-6-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (CID 68696774) is 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,4-dichloro-6-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

What is the SMILES notation for 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,4-dichloro-6-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The canonical SMILES for 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,4-dichloro-6-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is Cc1cc(Cl)cc(Cl)c1OCCCCOc1ccc(/C=C/c2cccc3c(CCCC(=O)O)cn(CC(=O)O)c23)cc1.

What is the InChIKey of 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,4-dichloro-6-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The InChIKey is OOFMFVYBZBKOAA-JLHYYAGUSA-N. The full InChI is InChI=1S/C33H33Cl2NO6/c1-22-18-26(34)19-29(35)33(22)42-17-3-2-16-41-27-14-11-23(12-15-27)10-13-24-6-4-8-28-25(7-5-9-30(37)38)20-36(32(24)28)21-31(39)40/h4,6,8,10-15,18-20H,2-3,5,7,9,16-17,21H2,1H3,(H,37,38)(H,39,40)/b13-10+.

What are the key properties of 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,4-dichloro-6-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,4-dichloro-6-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid has a molecular weight of 610.53 g/mol, XLogP of 8.16, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,4-dichloro-6-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 68696774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).