4-[2-(2-carboxyethyl)-3-[6-[3-(dimethylcarbamoyl)-5-(4-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxyhexyl]phenoxy]butanoic acid

C34H42FNO8 — CID 68733143

About 4-[2-(2-carboxyethyl)-3-[6-[3-(dimethylcarbamoyl)-5-(4-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxyhexyl]phenoxy]butanoic acid

4-[2-(2-carboxyethyl)-3-[6-[3-(dimethylcarbamoyl)-5-(4-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxyhexyl]phenoxy]butanoic acid (PubChem CID 68733143) has the molecular formula C34H42FNO8 and a molecular weight of 611.71 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-[3-(dimethylcarbamoyl)-5-(4-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxyhexyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(2-carboxyethyl)-3-[6-[3-(dimethylcarbamoyl)-5-(4-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxyhexyl]phenoxy]butanoic acid
• PubChem CID: 68733143
• Molecular Formula: C34H42FNO8
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.29
• IUPAC Name: 4-[2-(2-carboxyethyl)-3-[6-[3-(dimethylcarbamoyl)-5-(4-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxyhexyl]phenoxy]butanoic acid
• SMILES: CN(C)C(=O)C1=CC(O)(OCCCCCCc2cccc(OCCCC(=O)O)c2CCC(=O)O)CC(c2ccc(F)cc2)=C1
• InChI: InChI=1S/C34H42FNO8/c1-36(2)33(41)27-21-26(24-13-15-28(35)16-14-24)22-34(42,23-27)44-20-6-4-3-5-9-25-10-7-11-30(29(25)17-18-32(39)40)43-19-8-12-31(37)38/h7,10-11,13-16,21,23,42H,3-6,8-9,12,17-20,22H2,1-2H3,(H,37,38)(H,39,40)
• InChIKey: SUEHFWGJLUTRBG-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 133.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-[3-(dimethylcarbamoyl)-5-(4-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxyhexyl]phenoxy]butanoic acid?

The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-[3-(dimethylcarbamoyl)-5-(4-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxyhexyl]phenoxy]butanoic acid (CID 68733143) is 4-[2-(2-carboxyethyl)-3-[6-[3-(dimethylcarbamoyl)-5-(4-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxyhexyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[2-(2-carboxyethyl)-3-[6-[3-(dimethylcarbamoyl)-5-(4-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxyhexyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-[3-(dimethylcarbamoyl)-5-(4-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxyhexyl]phenoxy]butanoic acid is CN(C)C(=O)C1=CC(O)(OCCCCCCc2cccc(OCCCC(=O)O)c2CCC(=O)O)CC(c2ccc(F)cc2)=C1.

What is the InChIKey of 4-[2-(2-carboxyethyl)-3-[6-[3-(dimethylcarbamoyl)-5-(4-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxyhexyl]phenoxy]butanoic acid?

The InChIKey is SUEHFWGJLUTRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FNO8/c1-36(2)33(41)27-21-26(24-13-15-28(35)16-14-24)22-34(42,23-27)44-20-6-4-3-5-9-25-10-7-11-30(29(25)17-18-32(39)40)43-19-8-12-31(37)38/h7,10-11,13-16,21,23,42H,3-6,8-9,12,17-20,22H2,1-2H3,(H,37,38)(H,39,40).

What are the key properties of 4-[2-(2-carboxyethyl)-3-[6-[3-(dimethylcarbamoyl)-5-(4-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxyhexyl]phenoxy]butanoic acid?

4-[2-(2-carboxyethyl)-3-[6-[3-(dimethylcarbamoyl)-5-(4-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxyhexyl]phenoxy]butanoic acid has a molecular weight of 611.71 g/mol, XLogP of 5.40, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-carboxyethyl)-3-[6-[3-(dimethylcarbamoyl)-5-(4-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxyhexyl]phenoxy]butanoic acid is sourced from PubChem (CID 68733143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).