4-[1-(carboxymethyl)-2-[(E)-2-[4-[4-(3-chloro-2-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid

C32H31ClFNO6 — CID 89049222

About 4-[1-(carboxymethyl)-2-[(E)-2-[4-[4-(3-chloro-2-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid

4-[1-(carboxymethyl)-2-[(E)-2-[4-[4-(3-chloro-2-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (PubChem CID 89049222) has the molecular formula C32H31ClFNO6 and a molecular weight of 580.05 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-2-[(E)-2-[4-[4-(3-chloro-2-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-(carboxymethyl)-2-[(E)-2-[4-[4-(3-chloro-2-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• PubChem CID: 89049222
• Molecular Formula: C32H31ClFNO6
• Molecular Weight: 580.05 g/mol
• Exact Mass: 579.18
• IUPAC Name: 4-[1-(carboxymethyl)-2-[(E)-2-[4-[4-(3-chloro-2-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• SMILES: O=C(O)CCCc1c(/C=C/c2ccc(OCCCCOc3cccc(Cl)c3F)cc2)n(CC(=O)O)c2ccccc12
• InChI: InChI=1S/C32H31ClFNO6/c33-26-9-6-11-29(32(26)34)41-20-4-3-19-40-23-16-13-22(14-17-23)15-18-28-25(8-5-12-30(36)37)24-7-1-2-10-27(24)35(28)21-31(38)39/h1-2,6-7,9-11,13-18H,3-5,8,12,19-21H2,(H,36,37)(H,38,39)/b18-15+
• InChIKey: KCTJDQCETBHOQW-OBGWFSINSA-N
• XLogP: 7.33
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.05
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(carboxymethyl)-2-[(E)-2-[4-[4-(3-chloro-2-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The IUPAC name of 4-[1-(carboxymethyl)-2-[(E)-2-[4-[4-(3-chloro-2-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (CID 89049222) is 4-[1-(carboxymethyl)-2-[(E)-2-[4-[4-(3-chloro-2-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

What is the SMILES notation for 4-[1-(carboxymethyl)-2-[(E)-2-[4-[4-(3-chloro-2-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The canonical SMILES for 4-[1-(carboxymethyl)-2-[(E)-2-[4-[4-(3-chloro-2-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is O=C(O)CCCc1c(/C=C/c2ccc(OCCCCOc3cccc(Cl)c3F)cc2)n(CC(=O)O)c2ccccc12.

What is the InChIKey of 4-[1-(carboxymethyl)-2-[(E)-2-[4-[4-(3-chloro-2-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The InChIKey is KCTJDQCETBHOQW-OBGWFSINSA-N. The full InChI is InChI=1S/C32H31ClFNO6/c33-26-9-6-11-29(32(26)34)41-20-4-3-19-40-23-16-13-22(14-17-23)15-18-28-25(8-5-12-30(36)37)24-7-1-2-10-27(24)35(28)21-31(38)39/h1-2,6-7,9-11,13-18H,3-5,8,12,19-21H2,(H,36,37)(H,38,39)/b18-15+.

What are the key properties of 4-[1-(carboxymethyl)-2-[(E)-2-[4-[4-(3-chloro-2-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

4-[1-(carboxymethyl)-2-[(E)-2-[4-[4-(3-chloro-2-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid has a molecular weight of 580.05 g/mol, XLogP of 7.33, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(carboxymethyl)-2-[(E)-2-[4-[4-(3-chloro-2-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 89049222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).