4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-propylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid

C36H41NO6 — CID 69378115

About 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-propylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid

4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-propylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid (PubChem CID 69378115) has the molecular formula C36H41NO6 and a molecular weight of 583.73 g/mol. Its IUPAC name is 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-propylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-propylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
• PubChem CID: 69378115
• Molecular Formula: C36H41NO6
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.29
• IUPAC Name: 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-propylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
• SMILES: CCCc1cccc(C)c1OCCCCOc1ccc(/C=C/c2cccc3c2c(CC(=O)O)cn3CCCC(=O)O)cc1
• InChI: InChI=1S/C36H41NO6/c1-3-9-29-12-6-10-26(2)36(29)43-23-5-4-22-42-31-19-16-27(17-20-31)15-18-28-11-7-13-32-35(28)30(24-34(40)41)25-37(32)21-8-14-33(38)39/h6-7,10-13,15-20,25H,3-5,8-9,14,21-24H2,1-2H3,(H,38,39)(H,40,41)/b18-15+
• InChIKey: ODFMLGAAZAUQHX-OBGWFSINSA-N
• XLogP: 7.80
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-propylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

The IUPAC name of 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-propylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid (CID 69378115) is 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-propylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid.

What is the SMILES notation for 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-propylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

The canonical SMILES for 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-propylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid is CCCc1cccc(C)c1OCCCCOc1ccc(/C=C/c2cccc3c2c(CC(=O)O)cn3CCCC(=O)O)cc1.

What is the InChIKey of 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-propylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

The InChIKey is ODFMLGAAZAUQHX-OBGWFSINSA-N. The full InChI is InChI=1S/C36H41NO6/c1-3-9-29-12-6-10-26(2)36(29)43-23-5-4-22-42-31-19-16-27(17-20-31)15-18-28-11-7-13-32-35(28)30(24-34(40)41)25-37(32)21-8-14-33(38)39/h6-7,10-13,15-20,25H,3-5,8-9,14,21-24H2,1-2H3,(H,38,39)(H,40,41)/b18-15+.

What are the key properties of 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-propylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-propylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid has a molecular weight of 583.73 g/mol, XLogP of 7.80, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-propylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 69378115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).