4-[1-(carboxymethyl)-5-fluoro-7-[(E)-2-[4-[(E)-4-(2,4,6-trimethylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid

C35H36FNO6 — CID 68693108

About 4-[1-(carboxymethyl)-5-fluoro-7-[(E)-2-[4-[(E)-4-(2,4,6-trimethylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid

4-[1-(carboxymethyl)-5-fluoro-7-[(E)-2-[4-[(E)-4-(2,4,6-trimethylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (PubChem CID 68693108) has the molecular formula C35H36FNO6 and a molecular weight of 585.67 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-5-fluoro-7-[(E)-2-[4-[(E)-4-(2,4,6-trimethylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-(carboxymethyl)-5-fluoro-7-[(E)-2-[4-[(E)-4-(2,4,6-trimethylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• PubChem CID: 68693108
• Molecular Formula: C35H36FNO6
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.25
• IUPAC Name: 4-[1-(carboxymethyl)-5-fluoro-7-[(E)-2-[4-[(E)-4-(2,4,6-trimethylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• SMILES: Cc1cc(C)c(OC/C=C/COc2ccc(/C=C/c3cc(F)cc4c(CCCC(=O)O)cn(CC(=O)O)c34)cc2)c(C)c1
• InChI: InChI=1S/C35H36FNO6/c1-23-17-24(2)35(25(3)18-23)43-16-5-4-15-42-30-13-10-26(11-14-30)9-12-27-19-29(36)20-31-28(7-6-8-32(38)39)21-37(34(27)31)22-33(40)41/h4-5,9-14,17-21H,6-8,15-16,22H2,1-3H3,(H,38,39)(H,40,41)/b5-4+,12-9+
• InChIKey: BRTKMYHARJGQTC-OWZSENBOSA-N
• XLogP: 7.38
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	7.38
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)-5-fluoro-7-[(E)-2-[4-[(E)-4-(2,4,6-trimethylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The IUPAC name of 4-[1-(carboxymethyl)-5-fluoro-7-[(E)-2-[4-[(E)-4-(2,4,6-trimethylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (CID 68693108) is 4-[1-(carboxymethyl)-5-fluoro-7-[(E)-2-[4-[(E)-4-(2,4,6-trimethylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

What is the SMILES notation for 4-[1-(carboxymethyl)-5-fluoro-7-[(E)-2-[4-[(E)-4-(2,4,6-trimethylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The canonical SMILES for 4-[1-(carboxymethyl)-5-fluoro-7-[(E)-2-[4-[(E)-4-(2,4,6-trimethylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is Cc1cc(C)c(OC/C=C/COc2ccc(/C=C/c3cc(F)cc4c(CCCC(=O)O)cn(CC(=O)O)c34)cc2)c(C)c1.

What is the InChIKey of 4-[1-(carboxymethyl)-5-fluoro-7-[(E)-2-[4-[(E)-4-(2,4,6-trimethylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The InChIKey is BRTKMYHARJGQTC-OWZSENBOSA-N. The full InChI is InChI=1S/C35H36FNO6/c1-23-17-24(2)35(25(3)18-23)43-16-5-4-15-42-30-13-10-26(11-14-30)9-12-27-19-29(36)20-31-28(7-6-8-32(38)39)21-37(34(27)31)22-33(40)41/h4-5,9-14,17-21H,6-8,15-16,22H2,1-3H3,(H,38,39)(H,40,41)/b5-4+,12-9+.

What are the key properties of 4-[1-(carboxymethyl)-5-fluoro-7-[(E)-2-[4-[(E)-4-(2,4,6-trimethylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

4-[1-(carboxymethyl)-5-fluoro-7-[(E)-2-[4-[(E)-4-(2,4,6-trimethylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid has a molecular weight of 585.67 g/mol, XLogP of 7.38, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(carboxymethyl)-5-fluoro-7-[(E)-2-[4-[(E)-4-(2,4,6-trimethylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 68693108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).