2-[7-[(E)-2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-3-(4-ethoxy-4-oxobutyl)indol-1-yl]acetic acid

C34H35F2NO6 — CID 69380599

About 2-[7-[(E)-2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-3-(4-ethoxy-4-oxobutyl)indol-1-yl]acetic acid

2-[7-[(E)-2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-3-(4-ethoxy-4-oxobutyl)indol-1-yl]acetic acid (PubChem CID 69380599) has the molecular formula C34H35F2NO6 and a molecular weight of 591.65 g/mol. Its IUPAC name is 2-[7-[(E)-2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-3-(4-ethoxy-4-oxobutyl)indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[(E)-2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-3-(4-ethoxy-4-oxobutyl)indol-1-yl]acetic acid
• PubChem CID: 69380599
• Molecular Formula: C34H35F2NO6
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.24
• IUPAC Name: 2-[7-[(E)-2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-3-(4-ethoxy-4-oxobutyl)indol-1-yl]acetic acid
• SMILES: CCOC(=O)CCCc1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCCOc4cccc(F)c4F)cc3)cccc12
• InChI: InChI=1S/C34H35F2NO6/c1-2-41-32(40)13-6-9-26-22-37(23-31(38)39)34-25(8-5-10-28(26)34)17-14-24-15-18-27(19-16-24)42-20-3-4-21-43-30-12-7-11-29(35)33(30)36/h5,7-8,10-12,14-19,22H,2-4,6,9,13,20-21,23H2,1H3,(H,38,39)/b17-14+
• InChIKey: BLSLNADASQMGJA-SAPNQHFASA-N
• XLogP: 7.30
• TPSA: 86.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[7-[(E)-2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-3-(4-ethoxy-4-oxobutyl)indol-1-yl]acetic acid?

The IUPAC name of 2-[7-[(E)-2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-3-(4-ethoxy-4-oxobutyl)indol-1-yl]acetic acid (CID 69380599) is 2-[7-[(E)-2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-3-(4-ethoxy-4-oxobutyl)indol-1-yl]acetic acid.

What is the SMILES notation for 2-[7-[(E)-2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-3-(4-ethoxy-4-oxobutyl)indol-1-yl]acetic acid?

The canonical SMILES for 2-[7-[(E)-2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-3-(4-ethoxy-4-oxobutyl)indol-1-yl]acetic acid is CCOC(=O)CCCc1cn(CC(=O)O)c2c(/C=C/c3ccc(OCCCCOc4cccc(F)c4F)cc3)cccc12.

What is the InChIKey of 2-[7-[(E)-2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-3-(4-ethoxy-4-oxobutyl)indol-1-yl]acetic acid?

The InChIKey is BLSLNADASQMGJA-SAPNQHFASA-N. The full InChI is InChI=1S/C34H35F2NO6/c1-2-41-32(40)13-6-9-26-22-37(23-31(38)39)34-25(8-5-10-28(26)34)17-14-24-15-18-27(19-16-24)42-20-3-4-21-43-30-12-7-11-29(35)33(30)36/h5,7-8,10-12,14-19,22H,2-4,6,9,13,20-21,23H2,1H3,(H,38,39)/b17-14+.

What are the key properties of 2-[7-[(E)-2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-3-(4-ethoxy-4-oxobutyl)indol-1-yl]acetic acid?

2-[7-[(E)-2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-3-(4-ethoxy-4-oxobutyl)indol-1-yl]acetic acid has a molecular weight of 591.65 g/mol, XLogP of 7.30, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(E)-2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-3-(4-ethoxy-4-oxobutyl)indol-1-yl]acetic acid is sourced from PubChem (CID 69380599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).