4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2,4-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid

C32H29F2NO6 — CID 68717171

About 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2,4-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid

4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2,4-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (PubChem CID 68717171) has the molecular formula C32H29F2NO6 and a molecular weight of 561.58 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2,4-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2,4-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• PubChem CID: 68717171
• Molecular Formula: C32H29F2NO6
• Molecular Weight: 561.58 g/mol
• Exact Mass: 561.20
• IUPAC Name: 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2,4-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• SMILES: O=C(O)CCCc1cn(CC(=O)O)c2c(/C=C/c3ccc(OC/C=C/COc4ccc(F)cc4F)cc3)cccc12
• InChI: InChI=1S/C32H29F2NO6/c33-25-13-16-29(28(34)19-25)41-18-2-1-17-40-26-14-10-22(11-15-26)9-12-23-5-3-7-27-24(6-4-8-30(36)37)20-35(32(23)27)21-31(38)39/h1-3,5,7,9-16,19-20H,4,6,8,17-18,21H2,(H,36,37)(H,38,39)/b2-1+,12-9+
• InChIKey: DNGVLVPEPXJRIX-COXFVOGNSA-N
• XLogP: 6.60
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.58
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[(E)-4-(2,4-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The IUPAC name of 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2,4-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (CID 68717171) is 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2,4-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

What is the SMILES notation for 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2,4-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The canonical SMILES for 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2,4-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is O=C(O)CCCc1cn(CC(=O)O)c2c(/C=C/c3ccc(OC/C=C/COc4ccc(F)cc4F)cc3)cccc12.

What is the InChIKey of 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2,4-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The InChIKey is DNGVLVPEPXJRIX-COXFVOGNSA-N. The full InChI is InChI=1S/C32H29F2NO6/c33-25-13-16-29(28(34)19-25)41-18-2-1-17-40-26-14-10-22(11-15-26)9-12-23-5-3-7-27-24(6-4-8-30(36)37)20-35(32(23)27)21-31(38)39/h1-3,5,7,9-16,19-20H,4,6,8,17-18,21H2,(H,36,37)(H,38,39)/b2-1+,12-9+.

What are the key properties of 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2,4-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2,4-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid has a molecular weight of 561.58 g/mol, XLogP of 6.60, 14 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-[(E)-4-(2,4-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 68717171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).