2-fluoro-4-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;3-fluoro-4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyrazine-2-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-2-carboxylic acid

C114H120F2N4O12 — CID 164999306

About 2-fluoro-4-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;3-fluoro-4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyrazine-2-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-2-carboxylic acid

2-fluoro-4-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;3-fluoro-4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyrazine-2-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-2-carboxylic acid (PubChem CID 164999306) has the molecular formula C114H120F2N4O12 and a molecular weight of 1776.23 g/mol. Its IUPAC name is 2-fluoro-4-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;3-fluoro-4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyrazine-2-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-fluoro-4-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;3-fluoro-4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyrazine-2-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-2-carboxylic acid
• PubChem CID: 164999306
• Molecular Formula: C114H120F2N4O12
• Molecular Weight: 1776.23 g/mol
• Exact Mass: 1774.89
• IUPAC Name: 2-fluoro-4-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;3-fluoro-4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyrazine-2-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-2-carboxylic acid
• SMILES: CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)nc3)ccc21.CC1(C)CCC(C)(C)c2cc(C#Cc3cnc(C(=O)O)cn3)ccc21.COc1cc2c(cc1C#Cc1ccc(C(=O)O)c(F)c1)C(C)(C)CCC2(C)C.COc1cc2c(cc1C#Cc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1C#Cc1ccc(C(=O)O)cc1F)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C24H25FO3.C24H25FO2.C23H25NO3.C22H23NO2.C21H22N2O2/c1-23(2)10-11-24(3,4)19-14-21(28-5)16(13-18(19)23)8-6-15-7-9-17(22(26)27)20(25)12-15;1-15-12-19-20(24(4,5)11-10-23(19,2)3)13-17(15)8-6-16-7-9-18(22(26)27)14-21(16)25;1-22(2)10-11-23(3,4)19-13-20(27-5)15(12-18(19)22)6-8-17-9-7-16(14-24-17)21(25)26;1-21(2)11-12-22(3,4)18-13-15(7-9-17(18)21)5-6-16-8-10-19(20(24)25)23-14-16;1-20(2)9-10-21(3,4)17-11-14(6-8-16(17)20)5-7-15-12-23-18(13-22-15)19(24)25/h7,9,12-14H,10-11H2,1-5H3,(H,26,27);7,9,12-14H,10-11H2,1-5H3,(H,26,27);7,9,12-14H,10-11H2,1-5H3,(H,25,26);7-10,13-14H,11-12H2,1-4H3,(H,24,25);6,8,11-13H,9-10H2,1-4H3,(H,24,25)
• InChIKey: HZWQOJYPMZAZMT-UHFFFAOYSA-N
• XLogP: 23.85
• TPSA: 256.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.23
LogP ≤ 5	23.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;3-fluoro-4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyrazine-2-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-2-carboxylic acid?

The IUPAC name of 2-fluoro-4-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;3-fluoro-4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyrazine-2-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-2-carboxylic acid (CID 164999306) is 2-fluoro-4-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;3-fluoro-4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyrazine-2-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 2-fluoro-4-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;3-fluoro-4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyrazine-2-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-2-carboxylic acid?

The canonical SMILES for 2-fluoro-4-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;3-fluoro-4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyrazine-2-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-2-carboxylic acid is CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)nc3)ccc21.CC1(C)CCC(C)(C)c2cc(C#Cc3cnc(C(=O)O)cn3)ccc21.COc1cc2c(cc1C#Cc1ccc(C(=O)O)c(F)c1)C(C)(C)CCC2(C)C.COc1cc2c(cc1C#Cc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1C#Cc1ccc(C(=O)O)cc1F)C(C)(C)CCC2(C)C.

What is the InChIKey of 2-fluoro-4-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;3-fluoro-4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyrazine-2-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-2-carboxylic acid?

The InChIKey is HZWQOJYPMZAZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO3.C24H25FO2.C23H25NO3.C22H23NO2.C21H22N2O2/c1-23(2)10-11-24(3,4)19-14-21(28-5)16(13-18(19)23)8-6-15-7-9-17(22(26)27)20(25)12-15;1-15-12-19-20(24(4,5)11-10-23(19,2)3)13-17(15)8-6-16-7-9-18(22(26)27)14-21(16)25;1-22(2)10-11-23(3,4)19-13-20(27-5)15(12-18(19)22)6-8-17-9-7-16(14-24-17)21(25)26;1-21(2)11-12-22(3,4)18-13-15(7-9-17(18)21)5-6-16-8-10-19(20(24)25)23-14-16;1-20(2)9-10-21(3,4)17-11-14(6-8-16(17)20)5-7-15-12-23-18(13-22-15)19(24)25/h7,9,12-14H,10-11H2,1-5H3,(H,26,27);7,9,12-14H,10-11H2,1-5H3,(H,26,27);7,9,12-14H,10-11H2,1-5H3,(H,25,26);7-10,13-14H,11-12H2,1-4H3,(H,24,25);6,8,11-13H,9-10H2,1-4H3,(H,24,25).

What are the key properties of 2-fluoro-4-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;3-fluoro-4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyrazine-2-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-2-carboxylic acid?

2-fluoro-4-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;3-fluoro-4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyrazine-2-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-2-carboxylic acid has a molecular weight of 1776.23 g/mol, XLogP of 23.85, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;3-fluoro-4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyrazine-2-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 164999306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).