4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid;4-[(E)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid

C64H78N2O6 — CID 87990173

About 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid;4-[(E)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid

4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid;4-[(E)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid (PubChem CID 87990173) has the molecular formula C64H78N2O6 and a molecular weight of 971.34 g/mol. Its IUPAC name is 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid;4-[(E)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid;4-[(E)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid
• PubChem CID: 87990173
• Molecular Formula: C64H78N2O6
• Molecular Weight: 971.34 g/mol
• Exact Mass: 970.59
• IUPAC Name: 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid;4-[(E)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid
• SMILES: CC(C)N1CC=C(c2cc(C(=O)/C=C/c3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)CC1.CC(C)N1CC=C(c2cc(C(O)C#Cc3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)CC1
• InChI: InChI=1S/2C32H39NO3/c2*1-21(2)33-17-13-23(14-18-33)26-19-25(20-27-29(26)32(5,6)16-15-31(27,3)4)28(34)12-9-22-7-10-24(11-8-22)30(35)36/h7-8,10-11,13,19-21,28,34H,14-18H2,1-6H3,(H,35,36);7-13,19-21H,14-18H2,1-6H3,(H,35,36)/b;12-9+
• InChIKey: PTWSOZSZPGFHLH-UWHSOXSGSA-N
• XLogP: 13.44
• TPSA: 118.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.34
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid;4-[(E)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid?

The IUPAC name of 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid;4-[(E)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid (CID 87990173) is 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid;4-[(E)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid.

What is the SMILES notation for 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid;4-[(E)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid?

The canonical SMILES for 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid;4-[(E)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid is CC(C)N1CC=C(c2cc(C(=O)/C=C/c3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)CC1.CC(C)N1CC=C(c2cc(C(O)C#Cc3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)CC1.

What is the InChIKey of 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid;4-[(E)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid?

The InChIKey is PTWSOZSZPGFHLH-UWHSOXSGSA-N. The full InChI is InChI=1S/2C32H39NO3/c2*1-21(2)33-17-13-23(14-18-33)26-19-25(20-27-29(26)32(5,6)16-15-31(27,3)4)28(34)12-9-22-7-10-24(11-8-22)30(35)36/h7-8,10-11,13,19-21,28,34H,14-18H2,1-6H3,(H,35,36);7-13,19-21H,14-18H2,1-6H3,(H,35,36)/b;12-9+.

What are the key properties of 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid;4-[(E)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid?

4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid;4-[(E)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid has a molecular weight of 971.34 g/mol, XLogP of 13.44, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoic acid;4-[(E)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 87990173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).