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

C33H31F2NO6 — CID 173479996

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

4-[1-(1-carboxyethyl)-7-[2-[4-[(E)-4-(2,3-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (PubChem CID 173479996) has the molecular formula C33H31F2NO6 and a molecular weight of 575.61 g/mol. Its IUPAC name is 4-[1-(1-carboxyethyl)-7-[2-[4-[(E)-4-(2,3-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-(1-carboxyethyl)-7-[2-[4-[(E)-4-(2,3-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• PubChem CID: 173479996
• Molecular Formula: C33H31F2NO6
• Molecular Weight: 575.61 g/mol
• Exact Mass: 575.21
• IUPAC Name: 4-[1-(1-carboxyethyl)-7-[2-[4-[(E)-4-(2,3-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• SMILES: CC(C(=O)O)n1cc(CCCC(=O)O)c2cccc(C=Cc3ccc(OC/C=C/COc4cccc(F)c4F)cc3)c21
• InChI: InChI=1S/C33H31F2NO6/c1-22(33(39)40)36-21-25(8-5-12-30(37)38)27-9-4-7-24(32(27)36)16-13-23-14-17-26(18-15-23)41-19-2-3-20-42-29-11-6-10-28(34)31(29)35/h2-4,6-7,9-11,13-18,21-22H,5,8,12,19-20H2,1H3,(H,37,38)(H,39,40)/b3-2+,16-13?
• InChIKey: FBUXPQVNDBGANW-ZCEFKAPZSA-N
• XLogP: 7.16
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	7.16
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-(1-carboxyethyl)-7-[2-[4-[(E)-4-(2,3-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The IUPAC name of 4-[1-(1-carboxyethyl)-7-[2-[4-[(E)-4-(2,3-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (CID 173479996) is 4-[1-(1-carboxyethyl)-7-[2-[4-[(E)-4-(2,3-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

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

The canonical SMILES for 4-[1-(1-carboxyethyl)-7-[2-[4-[(E)-4-(2,3-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is CC(C(=O)O)n1cc(CCCC(=O)O)c2cccc(C=Cc3ccc(OC/C=C/COc4cccc(F)c4F)cc3)c21.

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

The InChIKey is FBUXPQVNDBGANW-ZCEFKAPZSA-N. The full InChI is InChI=1S/C33H31F2NO6/c1-22(33(39)40)36-21-25(8-5-12-30(37)38)27-9-4-7-24(32(27)36)16-13-23-14-17-26(18-15-23)41-19-2-3-20-42-29-11-6-10-28(34)31(29)35/h2-4,6-7,9-11,13-18,21-22H,5,8,12,19-20H2,1H3,(H,37,38)(H,39,40)/b3-2+,16-13?.

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

4-[1-(1-carboxyethyl)-7-[2-[4-[(E)-4-(2,3-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid has a molecular weight of 575.61 g/mol, XLogP of 7.16, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(1-carboxyethyl)-7-[2-[4-[(E)-4-(2,3-difluorophenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 173479996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).