4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine

C50H58F2N2O5 — CID 167707210

About 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine

4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine (PubChem CID 167707210) has the molecular formula C50H58F2N2O5 and a molecular weight of 805.02 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine.

Molecular Properties

• Compound Name: 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine
• PubChem CID: 167707210
• Molecular Formula: C50H58F2N2O5
• Molecular Weight: 805.02 g/mol
• Exact Mass: 804.43
• IUPAC Name: 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine
• SMILES: CC(C)CC1(CN)CCOCC1.CC(C)CC1(CNC(=O)c2ccc(C#Cc3ccccc3F)cc2)CCOCC1.O=C(O)c1ccc(C#Cc2ccccc2F)cc1
• InChI: InChI=1S/C25H28FNO2.C15H9FO2.C10H21NO/c1-19(2)17-25(13-15-29-16-14-25)18-27-24(28)22-11-8-20(9-12-22)7-10-21-5-3-4-6-23(21)26;16-14-4-2-1-3-12(14)8-5-11-6-9-13(10-7-11)15(17)18;1-9(2)7-10(8-11)3-5-12-6-4-10/h3-6,8-9,11-12,19H,13-18H2,1-2H3,(H,27,28);1-4,6-7,9-10H,(H,17,18);9H,3-8,11H2,1-2H3
• InChIKey: ZGUPXXUAQRNWOS-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 110.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.02
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine?

The IUPAC name of 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine (CID 167707210) is 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine.

What is the SMILES notation for 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine?

The canonical SMILES for 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine is CC(C)CC1(CN)CCOCC1.CC(C)CC1(CNC(=O)c2ccc(C#Cc3ccccc3F)cc2)CCOCC1.O=C(O)c1ccc(C#Cc2ccccc2F)cc1.

What is the InChIKey of 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine?

The InChIKey is ZGUPXXUAQRNWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO2.C15H9FO2.C10H21NO/c1-19(2)17-25(13-15-29-16-14-25)18-27-24(28)22-11-8-20(9-12-22)7-10-21-5-3-4-6-23(21)26;16-14-4-2-1-3-12(14)8-5-11-6-9-13(10-7-11)15(17)18;1-9(2)7-10(8-11)3-5-12-6-4-10/h3-6,8-9,11-12,19H,13-18H2,1-2H3,(H,27,28);1-4,6-7,9-10H,(H,17,18);9H,3-8,11H2,1-2H3.

What are the key properties of 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine?

4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine has a molecular weight of 805.02 g/mol, XLogP of 9.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine is sourced from PubChem (CID 167707210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).