4-[2-[4-[1-(1-benzyltriazol-4-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid

C42H59N3O6 — CID 135231036

About 4-[2-[4-[1-(1-benzyltriazol-4-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid

4-[2-[4-[1-(1-benzyltriazol-4-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid (PubChem CID 135231036) has the molecular formula C42H59N3O6 and a molecular weight of 701.95 g/mol. Its IUPAC name is 4-[2-[4-[1-(1-benzyltriazol-4-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[1-(1-benzyltriazol-4-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
• PubChem CID: 135231036
• Molecular Formula: C42H59N3O6
• Molecular Weight: 701.95 g/mol
• Exact Mass: 701.44
• IUPAC Name: 4-[2-[4-[1-(1-benzyltriazol-4-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
• SMILES: C=C(C)C1CCC(C)=CC1c1c(OCCOC(C)(C)CCOC(C)(C)Cc2cn(Cc3ccccc3)nn2)cc(CCCCC)c(C(=O)O)c1O
• InChI: InChI=1S/C42H59N3O6/c1-9-10-12-17-32-25-36(38(39(46)37(32)40(47)48)35-24-30(4)18-19-34(35)29(2)3)49-22-23-51-41(5,6)20-21-50-42(7,8)26-33-28-45(44-43-33)27-31-15-13-11-14-16-31/h11,13-16,24-25,28,34-35,46H,2,9-10,12,17-23,26-27H2,1,3-8H3,(H,47,48)
• InChIKey: YVWGKVUEKCNDBX-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 115.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.95
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1-(1-benzyltriazol-4-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid?

The IUPAC name of 4-[2-[4-[1-(1-benzyltriazol-4-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid (CID 135231036) is 4-[2-[4-[1-(1-benzyltriazol-4-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid.

What is the SMILES notation for 4-[2-[4-[1-(1-benzyltriazol-4-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid?

The canonical SMILES for 4-[2-[4-[1-(1-benzyltriazol-4-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid is C=C(C)C1CCC(C)=CC1c1c(OCCOC(C)(C)CCOC(C)(C)Cc2cn(Cc3ccccc3)nn2)cc(CCCCC)c(C(=O)O)c1O.

What is the InChIKey of 4-[2-[4-[1-(1-benzyltriazol-4-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid?

The InChIKey is YVWGKVUEKCNDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N3O6/c1-9-10-12-17-32-25-36(38(39(46)37(32)40(47)48)35-24-30(4)18-19-34(35)29(2)3)49-22-23-51-41(5,6)20-21-50-42(7,8)26-33-28-45(44-43-33)27-31-15-13-11-14-16-31/h11,13-16,24-25,28,34-35,46H,2,9-10,12,17-23,26-27H2,1,3-8H3,(H,47,48).

What are the key properties of 4-[2-[4-[1-(1-benzyltriazol-4-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid?

4-[2-[4-[1-(1-benzyltriazol-4-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid has a molecular weight of 701.95 g/mol, XLogP of 9.08, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[1-(1-benzyltriazol-4-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid is sourced from PubChem (CID 135231036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).