4-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;6-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid

C69H88N4O6 — CID 161319454

About 4-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;6-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid

4-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;6-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid (PubChem CID 161319454) has the molecular formula C69H88N4O6 and a molecular weight of 1069.48 g/mol. Its IUPAC name is 4-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;6-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;6-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid
• PubChem CID: 161319454
• Molecular Formula: C69H88N4O6
• Molecular Weight: 1069.48 g/mol
• Exact Mass: 1068.67
• IUPAC Name: 4-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;6-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid
• SMILES: CCN(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CCN(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)O)cn1
• InChI: InChI=1S/C24H31NO2.C23H29NO2.C22H28N2O2/c1-7-25(18-10-8-17(9-11-18)22(26)27)21-15-20-19(14-16(21)2)23(3,4)12-13-24(20,5)6;1-6-24(17-9-7-16(8-10-17)21(25)26)18-11-12-19-20(15-18)23(4,5)14-13-22(19,2)3;1-6-24(19-10-7-15(14-23-19)20(25)26)16-8-9-17-18(13-16)22(4,5)12-11-21(17,2)3/h8-11,14-15H,7,12-13H2,1-6H3,(H,26,27);7-12,15H,6,13-14H2,1-5H3,(H,25,26);7-10,13-14H,6,11-12H2,1-5H3,(H,25,26)
• InChIKey: VJYGGHKNNZFENV-UHFFFAOYSA-N
• XLogP: 17.38
• TPSA: 134.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.48
LogP ≤ 5	17.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;6-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid (CID 161319454) is 4-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;6-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid.

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

The canonical SMILES for 4-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;6-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid is CCN(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CCN(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)O)cn1.

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

The InChIKey is VJYGGHKNNZFENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2.C23H29NO2.C22H28N2O2/c1-7-25(18-10-8-17(9-11-18)22(26)27)21-15-20-19(14-16(21)2)23(3,4)12-13-24(20,5)6;1-6-24(17-9-7-16(8-10-17)21(25)26)18-11-12-19-20(15-18)23(4,5)14-13-22(19,2)3;1-6-24(19-10-7-15(14-23-19)20(25)26)16-8-9-17-18(13-16)22(4,5)12-11-21(17,2)3/h8-11,14-15H,7,12-13H2,1-6H3,(H,26,27);7-12,15H,6,13-14H2,1-5H3,(H,25,26);7-10,13-14H,6,11-12H2,1-5H3,(H,25,26).

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

4-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;6-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid has a molecular weight of 1069.48 g/mol, XLogP of 17.38, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid;6-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 161319454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).