4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethynyl]cyclohexane-1-carboxylic acid

C30H29F3N2O5 — CID 22941618

About 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethynyl]cyclohexane-1-carboxylic acid

4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethynyl]cyclohexane-1-carboxylic acid (PubChem CID 22941618) has the molecular formula C30H29F3N2O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethynyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethynyl]cyclohexane-1-carboxylic acid
• PubChem CID: 22941618
• Molecular Formula: C30H29F3N2O5
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.20
• IUPAC Name: 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethynyl]cyclohexane-1-carboxylic acid
• SMILES: COc1ccc(C2(C#Cc3cccc(-c4nc(C(F)(F)F)no4)c3)CCC(C(=O)O)CC2)cc1OC1CCCC1
• InChI: InChI=1S/C30H29F3N2O5/c1-38-24-10-9-22(18-25(24)39-23-7-2-3-8-23)29(15-12-20(13-16-29)27(36)37)14-11-19-5-4-6-21(17-19)26-34-28(35-40-26)30(31,32)33/h4-6,9-10,17-18,20,23H,2-3,7-8,12-13,15-16H2,1H3,(H,36,37)
• InChIKey: MEPXVJNCZYJBQF-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethynyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethynyl]cyclohexane-1-carboxylic acid (CID 22941618) is 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethynyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethynyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethynyl]cyclohexane-1-carboxylic acid is COc1ccc(C2(C#Cc3cccc(-c4nc(C(F)(F)F)no4)c3)CCC(C(=O)O)CC2)cc1OC1CCCC1.

What is the InChIKey of 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethynyl]cyclohexane-1-carboxylic acid?

The InChIKey is MEPXVJNCZYJBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O5/c1-38-24-10-9-22(18-25(24)39-23-7-2-3-8-23)29(15-12-20(13-16-29)27(36)37)14-11-19-5-4-6-21(17-19)26-34-28(35-40-26)30(31,32)33/h4-6,9-10,17-18,20,23H,2-3,7-8,12-13,15-16H2,1H3,(H,36,37).

What are the key properties of 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethynyl]cyclohexane-1-carboxylic acid?

4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethynyl]cyclohexane-1-carboxylic acid has a molecular weight of 554.57 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethynyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 22941618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).