2-[5-[[3-(4-methoxycyclohexa-2,4-dien-1-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybutanoic acid

C29H32F3NO5 — CID 142868826

About 2-[5-[[3-(4-methoxycyclohexa-2,4-dien-1-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybutanoic acid

2-[5-[[3-(4-methoxycyclohexa-2,4-dien-1-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybutanoic acid (PubChem CID 142868826) has the molecular formula C29H32F3NO5 and a molecular weight of 531.57 g/mol. Its IUPAC name is 2-[5-[[3-(4-methoxycyclohexa-2,4-dien-1-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 2-[5-[[3-(4-methoxycyclohexa-2,4-dien-1-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybutanoic acid
• PubChem CID: 142868826
• Molecular Formula: C29H32F3NO5
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.22
• IUPAC Name: 2-[5-[[3-(4-methoxycyclohexa-2,4-dien-1-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybutanoic acid
• SMILES: CCC(OC1=CCC(C)C(Cn2c(C)c(C3C=CC(OC)=CC3)c3ccc(OC(F)(F)F)cc32)=C1)C(=O)O
• InChI: InChI=1S/C29H32F3NO5/c1-5-26(28(34)35)37-22-9-6-17(2)20(14-22)16-33-18(3)27(19-7-10-21(36-4)11-8-19)24-13-12-23(15-25(24)33)38-29(30,31)32/h7,9-15,17,19,26H,5-6,8,16H2,1-4H3,(H,34,35)
• InChIKey: XNTMVOFCDFCNRG-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 69.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-(4-methoxycyclohexa-2,4-dien-1-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybutanoic acid?

The IUPAC name of 2-[5-[[3-(4-methoxycyclohexa-2,4-dien-1-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybutanoic acid (CID 142868826) is 2-[5-[[3-(4-methoxycyclohexa-2,4-dien-1-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybutanoic acid.

What is the SMILES notation for 2-[5-[[3-(4-methoxycyclohexa-2,4-dien-1-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybutanoic acid?

The canonical SMILES for 2-[5-[[3-(4-methoxycyclohexa-2,4-dien-1-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybutanoic acid is CCC(OC1=CCC(C)C(Cn2c(C)c(C3C=CC(OC)=CC3)c3ccc(OC(F)(F)F)cc32)=C1)C(=O)O.

What is the InChIKey of 2-[5-[[3-(4-methoxycyclohexa-2,4-dien-1-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybutanoic acid?

The InChIKey is XNTMVOFCDFCNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO5/c1-5-26(28(34)35)37-22-9-6-17(2)20(14-22)16-33-18(3)27(19-7-10-21(36-4)11-8-19)24-13-12-23(15-25(24)33)38-29(30,31)32/h7,9-15,17,19,26H,5-6,8,16H2,1-4H3,(H,34,35).

What are the key properties of 2-[5-[[3-(4-methoxycyclohexa-2,4-dien-1-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybutanoic acid?

2-[5-[[3-(4-methoxycyclohexa-2,4-dien-1-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybutanoic acid has a molecular weight of 531.57 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-(4-methoxycyclohexa-2,4-dien-1-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybutanoic acid is sourced from PubChem (CID 142868826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).