2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoyl]oxy-4-[3-oxo-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid

C58H70N4O7 — CID 173211172

About 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoyl]oxy-4-[3-oxo-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid

2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoyl]oxy-4-[3-oxo-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid (PubChem CID 173211172) has the molecular formula C58H70N4O7 and a molecular weight of 935.22 g/mol. Its IUPAC name is 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoyl]oxy-4-[3-oxo-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoyl]oxy-4-[3-oxo-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid
• PubChem CID: 173211172
• Molecular Formula: C58H70N4O7
• Molecular Weight: 935.22 g/mol
• Exact Mass: 934.52
• IUPAC Name: 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoyl]oxy-4-[3-oxo-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid
• SMILES: CN1CCN(c2cc(C(=O)C=Cc3ccc(C(=O)O)c(OC(=O)c4ccc(C#CC(O)c5cc(N6CCN(C)CC6)c6c(c5)C(C)(C)CCC6(C)C)cc4O)c3)cc3c2C(C)(C)CCC3(C)C)CC1
• InChI: InChI=1S/C58H70N4O7/c1-55(2)19-21-57(5,6)51-43(55)33-39(35-45(51)61-27-23-59(9)24-28-61)47(63)17-13-37-11-15-41(49(65)31-37)54(68)69-50-32-38(12-16-42(50)53(66)67)14-18-48(64)40-34-44-52(58(7,8)22-20-56(44,3)4)46(36-40)62-29-25-60(10)26-30-62/h11-12,14-16,18,31-36,47,63,65H,19-30H2,1-10H3,(H,66,67)
• InChIKey: NRPSNYQQHMAGFS-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 134.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.22
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoyl]oxy-4-[3-oxo-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid?

The IUPAC name of 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoyl]oxy-4-[3-oxo-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid (CID 173211172) is 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoyl]oxy-4-[3-oxo-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid.

What is the SMILES notation for 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoyl]oxy-4-[3-oxo-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid?

The canonical SMILES for 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoyl]oxy-4-[3-oxo-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid is CN1CCN(c2cc(C(=O)C=Cc3ccc(C(=O)O)c(OC(=O)c4ccc(C#CC(O)c5cc(N6CCN(C)CC6)c6c(c5)C(C)(C)CCC6(C)C)cc4O)c3)cc3c2C(C)(C)CCC3(C)C)CC1.

What is the InChIKey of 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoyl]oxy-4-[3-oxo-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid?

The InChIKey is NRPSNYQQHMAGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70N4O7/c1-55(2)19-21-57(5,6)51-43(55)33-39(35-45(51)61-27-23-59(9)24-28-61)47(63)17-13-37-11-15-41(49(65)31-37)54(68)69-50-32-38(12-16-42(50)53(66)67)14-18-48(64)40-34-44-52(58(7,8)22-20-56(44,3)4)46(36-40)62-29-25-60(10)26-30-62/h11-12,14-16,18,31-36,47,63,65H,19-30H2,1-10H3,(H,66,67).

What are the key properties of 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoyl]oxy-4-[3-oxo-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid?

2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoyl]oxy-4-[3-oxo-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid has a molecular weight of 935.22 g/mol, XLogP of 9.49, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxy-4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-ynyl]benzoyl]oxy-4-[3-oxo-3-[5,5,8,8-tetramethyl-4-(4-methylpiperazin-1-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 173211172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).